GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p213_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323214
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: -538.147558538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -0.0000 -0.0000 0.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7179 -74.8510 -84.0264 0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.147558538 Eh
Zero-point correction 0.165949 Eh
Thermal correction to Energy 0.175794 Eh
Thermal correction to Enthalpy 0.176738 Eh
Thermal correction to Gibbs Free Energy 0.131016 Eh
Sum of electronic and zero-point Energies -537.981610 Eh
Sum of electronic and thermal Energies -537.971764 Eh
Sum of electronic and thermal Enthalpies -537.970820 Eh
Sum of electronic and thermal Free Energies -538.016542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -0.0000 -0.0000 0.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7179 -74.8510 -84.0264 0.0000 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.304569301 Eh

Energy Value Units
HF -538.3045693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8945 -0.0000 -0.0001 0.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7596 -77.6716 -86.9254 0.0000 0.0001 0.0005

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