GENERAL INFO

Title: difenzoquat_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379853
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.060208241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.1308 -1.5091 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -102.7025 -113.9544 -0.0007 -0.0033 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -767.060208241 Eh
Zero-point correction 0.286757 Eh
Thermal correction to Energy 0.302261 Eh
Thermal correction to Enthalpy 0.303205 Eh
Thermal correction to Gibbs Free Energy 0.243000 Eh
Sum of electronic and zero-point Energies -766.773452 Eh
Sum of electronic and thermal Energies -766.757947 Eh
Sum of electronic and thermal Enthalpies -766.757003 Eh
Sum of electronic and thermal Free Energies -766.817209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.1308 -1.5091 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -102.7025 -113.9544 -0.0007 -0.0033 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -767.060208241 Eh

Energy Value Units
HF -767.0602082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.1308 -1.5091 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -102.7025 -113.9544 -0.0007 -0.0033 3.9397

JOB |

Energies

Energy Value Units
SCF Done: -767.060208241 Eh

Energy Value Units
HF -767.0602082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.1308 -1.5091 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4870 -102.7025 -113.9544 -0.0007 -0.0033 3.9397

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -767.114392785 Eh

Energy Value Units
HF -767.1143928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 6.0464 -1.4587 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0320 -102.9119 -113.6588 -0.0006 -0.0032 3.7134

Report data Creative Commons License
This HTML file Creative Commons License