GENERAL INFO

Title: biphenyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398537
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H10
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: -463.438047730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0315 -64.5273 -75.8163 -0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -463.438047730 Eh
Zero-point correction 0.180930 Eh
Thermal correction to Energy 0.189821 Eh
Thermal correction to Enthalpy 0.190765 Eh
Thermal correction to Gibbs Free Energy 0.146343 Eh
Sum of electronic and zero-point Energies -463.257118 Eh
Sum of electronic and thermal Energies -463.248227 Eh
Sum of electronic and thermal Enthalpies -463.247283 Eh
Sum of electronic and thermal Free Energies -463.291705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0315 -64.5273 -75.8163 -0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -463.438047730 Eh

Energy Value Units
HF -463.4380477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0315 -64.5273 -75.8163 -0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -463.438047730 Eh

Energy Value Units
HF -463.4380477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0315 -64.5273 -75.8163 -0.0000 0.0001 0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -463.470896734 Eh

Energy Value Units
HF -463.4708967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3874 -64.7903 -75.4753 -0.0000 0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License