GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_3 q3_p4_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323228
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.553764922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1837 -0.0003 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
64.8643 -26.7062 -75.1815 -0.0000 0.0024 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.553764922 Eh
Zero-point correction 0.177224 Eh
Thermal correction to Energy 0.187670 Eh
Thermal correction to Enthalpy 0.188614 Eh
Thermal correction to Gibbs Free Energy 0.141285 Eh
Sum of electronic and zero-point Energies -537.376541 Eh
Sum of electronic and thermal Energies -537.366095 Eh
Sum of electronic and thermal Enthalpies -537.365151 Eh
Sum of electronic and thermal Free Energies -537.412480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.1837 -0.0003 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
64.8643 -26.7062 -75.1815 -0.0000 0.0024 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.691487554 Eh

Energy Value Units
HF -537.6914876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.2142 -0.0003 0.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
65.6917 -26.8480 -75.2875 -0.0000 0.0022 -0.0003

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