GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p214_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323145
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: -537.524427495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8943 0.0833 0.0004 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1617 -42.3151 -75.9909 -2.2731 0.0017 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -537.524427495 Eh
Zero-point correction 0.168950 Eh
Thermal correction to Energy 0.178555 Eh
Thermal correction to Enthalpy 0.179499 Eh
Thermal correction to Gibbs Free Energy 0.133926 Eh
Sum of electronic and zero-point Energies -537.355477 Eh
Sum of electronic and thermal Energies -537.345873 Eh
Sum of electronic and thermal Enthalpies -537.344929 Eh
Sum of electronic and thermal Free Energies -537.390501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8944 0.0833 0.0004 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1617 -42.3151 -75.9909 -2.2731 0.0017 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -537.663898068 Eh

Energy Value Units
HF -537.6638981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 0.0894 0.0004 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5158 -42.6918 -76.7983 -2.1367 0.0017 -0.0008

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