GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p16_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323200
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: -538.098669964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 2.1447 0.0453 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5788 -72.0121 -83.3517 0.2275 1.1335 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -538.098669964 Eh
Zero-point correction 0.165982 Eh
Thermal correction to Energy 0.175771 Eh
Thermal correction to Enthalpy 0.176715 Eh
Thermal correction to Gibbs Free Energy 0.130926 Eh
Sum of electronic and zero-point Energies -537.932688 Eh
Sum of electronic and thermal Energies -537.922899 Eh
Sum of electronic and thermal Enthalpies -537.921955 Eh
Sum of electronic and thermal Free Energies -537.967744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 2.1447 0.0453 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5788 -72.0120 -83.3517 0.2275 1.1335 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -538.256317878 Eh

Energy Value Units
HF -538.2563179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 2.5551 0.0718 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3762 -74.7041 -86.2237 0.3075 1.3182 -0.3297

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