GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p214_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323212
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: -538.188491774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1619 -0.9264 -0.0005 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8043 -71.0465 -83.5639 -4.0199 -0.0022 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.188491774 Eh
Zero-point correction 0.167884 Eh
Thermal correction to Energy 0.177356 Eh
Thermal correction to Enthalpy 0.178300 Eh
Thermal correction to Gibbs Free Energy 0.133227 Eh
Sum of electronic and zero-point Energies -538.020608 Eh
Sum of electronic and thermal Energies -538.011136 Eh
Sum of electronic and thermal Enthalpies -538.010192 Eh
Sum of electronic and thermal Free Energies -538.055265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1619 -0.9264 -0.0005 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8043 -71.0465 -83.5639 -4.0199 -0.0022 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.343479066 Eh

Energy Value Units
HF -538.3434791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 -0.9147 -0.0007 0.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7279 -72.8013 -86.3753 -4.3108 -0.0033 0.0000

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