GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p28_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323153
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.469183441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 -0.7298 -0.0643 0.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
30.6006 -40.4751 -78.8225 -4.0995 -0.3281 -1.1336

JOB |

Energies

Energy Value Units
SCF Done: -537.469183441 Eh
Zero-point correction 0.163686 Eh
Thermal correction to Energy 0.174099 Eh
Thermal correction to Enthalpy 0.175043 Eh
Thermal correction to Gibbs Free Energy 0.128240 Eh
Sum of electronic and zero-point Energies -537.305497 Eh
Sum of electronic and thermal Energies -537.295084 Eh
Sum of electronic and thermal Enthalpies -537.294140 Eh
Sum of electronic and thermal Free Energies -537.340944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 -0.7298 -0.0643 0.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
30.6006 -40.4751 -78.8225 -4.0995 -0.3281 -1.1336

JOB |

Energies

Energy Value Units
SCF Done: -537.612056274 Eh

Energy Value Units
HF -537.6120563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5157 -0.7212 -0.0804 0.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4952 -41.0511 -79.4690 -4.1187 -0.2402 -1.1217

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