GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323210
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.207347285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 1.3911 0.0000 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8638 -71.3968 -83.7823 5.5559 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.207347285 Eh
Zero-point correction 0.169072 Eh
Thermal correction to Energy 0.178619 Eh
Thermal correction to Enthalpy 0.179564 Eh
Thermal correction to Gibbs Free Energy 0.134322 Eh
Sum of electronic and zero-point Energies -538.038275 Eh
Sum of electronic and thermal Energies -538.028728 Eh
Sum of electronic and thermal Enthalpies -538.027784 Eh
Sum of electronic and thermal Free Energies -538.073026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 1.3911 0.0000 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8637 -71.3968 -83.7823 5.5559 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.365550534 Eh

Energy Value Units
HF -538.3655505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4051 1.5885 0.0000 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7245 -73.7363 -86.6329 6.4759 0.0002 -0.0000

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