GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p211_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323216
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: -538.148612901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -0.0091 -0.0005 0.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8656 -73.7558 -83.9634 2.4657 -0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.148612901 Eh
Zero-point correction 0.166674 Eh
Thermal correction to Energy 0.176443 Eh
Thermal correction to Enthalpy 0.177387 Eh
Thermal correction to Gibbs Free Energy 0.131572 Eh
Sum of electronic and zero-point Energies -537.981939 Eh
Sum of electronic and thermal Energies -537.972170 Eh
Sum of electronic and thermal Enthalpies -537.971225 Eh
Sum of electronic and thermal Free Energies -538.017041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -0.0091 -0.0005 0.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8656 -73.7558 -83.9634 2.4656 -0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.305500684 Eh

Energy Value Units
HF -538.3055007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 -0.0308 -0.0005 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5343 -76.4883 -86.8361 2.7660 -0.0012 -0.0001

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