GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p21_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323209
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.155146315 Eh

Spin

S^2

S**2 before annihilation = 2.0057

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1525 1.3172 0.0000 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3103 -71.8142 -84.0773 5.2263 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.155146315 Eh
Zero-point correction 0.168500 Eh
Thermal correction to Energy 0.177933 Eh
Thermal correction to Enthalpy 0.178877 Eh
Thermal correction to Gibbs Free Energy 0.132732 Eh
Sum of electronic and zero-point Energies -537.986647 Eh
Sum of electronic and thermal Energies -537.977213 Eh
Sum of electronic and thermal Enthalpies -537.976269 Eh
Sum of electronic and thermal Free Energies -538.022415 Eh

Spin

S^2

S**2 before annihilation = 2.0057

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1526 1.3172 0.0000 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3103 -71.8142 -84.0773 5.2263 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.308934296 Eh

Energy Value Units
HF -538.3089343 Eh

Spin

S^2

S**2 before annihilation = 2.0064

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 1.4146 0.0000 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9062 -73.8584 -86.8731 5.6729 0.0003 -0.0001

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