GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_1 q1_p2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323242
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.582498066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 -0.1647 0.3756 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3244 -56.7925 -81.3320 -0.7443 1.6500 -1.4098

JOB |

Energies

Energy Value Units
SCF Done: -538.582498066 Eh
Zero-point correction 0.179761 Eh
Thermal correction to Energy 0.189602 Eh
Thermal correction to Enthalpy 0.190546 Eh
Thermal correction to Gibbs Free Energy 0.144675 Eh
Sum of electronic and zero-point Energies -538.402738 Eh
Sum of electronic and thermal Energies -538.392896 Eh
Sum of electronic and thermal Enthalpies -538.391952 Eh
Sum of electronic and thermal Free Energies -538.437823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 -0.1647 0.3756 2.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3245 -56.7925 -81.3320 -0.7443 1.6500 -1.4098

JOB |

Energies

Energy Value Units
SCF Done: -538.728928866 Eh

Energy Value Units
HF -538.7289289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5760 -0.1195 0.3549 2.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0914 -57.9976 -82.8756 -0.6690 1.7332 -1.3867

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