GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_1 q1_p4_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323240
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: -538.581814367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3185 0.1930 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8148 -55.7257 -82.0629 -0.0000 0.0000 -0.6704

JOB |

Energies

Energy Value Units
SCF Done: -538.581814367 Eh
Zero-point correction 0.179646 Eh
Thermal correction to Energy 0.189732 Eh
Thermal correction to Enthalpy 0.190676 Eh
Thermal correction to Gibbs Free Energy 0.144047 Eh
Sum of electronic and zero-point Energies -538.402169 Eh
Sum of electronic and thermal Energies -538.392083 Eh
Sum of electronic and thermal Enthalpies -538.391138 Eh
Sum of electronic and thermal Free Energies -538.437767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3185 0.1930 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8149 -55.7257 -82.0629 -0.0000 0.0000 -0.6704

JOB |

Energies

Energy Value Units
SCF Done: -538.728701852 Eh

Energy Value Units
HF -538.7287019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3259 0.1752 0.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7164 -56.7525 -83.5705 -0.0000 0.0000 -0.6025

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