GENERAL INFO

Title: /Shared_Molecules Q_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474046
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13N
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: -328.876212958 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0420 1.2813 1.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8316 -38.8367 -41.7254 0.0001 -0.0023 -0.0945

JOB |

Energies

Energy Value Units
SCF Done: -328.876212958 Eh
Zero-point correction 0.193525 Eh
Thermal correction to Energy 0.200164 Eh
Thermal correction to Enthalpy 0.201108 Eh
Thermal correction to Gibbs Free Energy 0.162460 Eh
Sum of electronic and zero-point Energies -328.682688 Eh
Sum of electronic and thermal Energies -328.676049 Eh
Sum of electronic and thermal Enthalpies -328.675105 Eh
Sum of electronic and thermal Free Energies -328.713753 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0420 1.2813 1.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8316 -38.8367 -41.7254 0.0001 -0.0023 -0.0945

JOB |

Energies

Energy Value Units
SCF Done: -328.949332279 Eh

Energy Value Units
HF -328.9493323 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0443 1.3536 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0463 -39.0504 -41.6535 0.0003 -0.0015 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -329.053772888 Eh

Energy Value Units
HF -329.0537729 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0455 1.3867 1.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0585 -39.0638 -41.8670 0.0002 -0.0018 -0.0917

JOB |

Energies

Energy Value Units
SCF Done: -328.836768382 Eh

Energy Value Units
HF -328.8367684 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0457 1.3952 1.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7225 -38.7272 -41.4262 0.0002 -0.0017 -0.0883

Report data Creative Commons License
This HTML file Creative Commons License