GENERAL INFO

Title: /Shared_Molecules PC2_doublet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474041
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C56H32N6
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2480.24715143 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4099 0.1700 0.0326 9.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.3805 -399.7222 -354.5887 0.0154 -0.3908 -43.2810

JOB |

Energies

Energy Value Units
SCF Done: -2480.24715143 Eh
Zero-point correction 0.717015 Eh
Thermal correction to Energy 0.763169 Eh
Thermal correction to Enthalpy 0.764114 Eh
Thermal correction to Gibbs Free Energy 0.634280 Eh
Sum of electronic and zero-point Energies -2479.530136 Eh
Sum of electronic and thermal Energies -2479.483982 Eh
Sum of electronic and thermal Enthalpies -2479.483038 Eh
Sum of electronic and thermal Free Energies -2479.612872 Eh

Spin

S^2

S**2 before annihilation = 0.7664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4099 0.1700 0.0326 9.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.3805 -399.7222 -354.5887 0.0154 -0.3908 -43.2810

JOB |

Energies

Energy Value Units
SCF Done: -2480.76094442 Eh

Energy Value Units
HF -2480.7609444 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2470 0.1599 0.0277 9.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.8008 -401.5620 -355.8018 0.0161 -0.3843 -42.0398

JOB |

Energies

Energy Value Units
SCF Done: -2481.67444407 Eh

Energy Value Units
HF -2481.6744441 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1485 0.1669 0.0321 9.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2346 -399.8850 -354.2457 0.0166 -0.4040 -44.2881

JOB |

Energies

Energy Value Units
SCF Done: -2479.86636257 Eh

Energy Value Units
HF -2479.8663626 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3059 0.1733 0.0330 9.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.8222 -400.6286 -354.0684 0.0318 -0.3930 -43.9333

Report data Creative Commons License
This HTML file Creative Commons License