GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p27_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323222
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: -538.098669755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 2.1452 0.0453 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5790 -72.0121 -83.3508 -0.2296 -1.1311 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -538.098669755 Eh
Zero-point correction 0.165981 Eh
Thermal correction to Energy 0.175770 Eh
Thermal correction to Enthalpy 0.176714 Eh
Thermal correction to Gibbs Free Energy 0.130924 Eh
Sum of electronic and zero-point Energies -537.932689 Eh
Sum of electronic and thermal Energies -537.922900 Eh
Sum of electronic and thermal Enthalpies -537.921956 Eh
Sum of electronic and thermal Free Energies -537.967745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 2.1452 0.0453 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5790 -72.0121 -83.3508 -0.2296 -1.1311 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -538.256318956 Eh

Energy Value Units
HF -538.256319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.5558 0.0718 2.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3768 -74.7047 -86.2227 -0.3098 -1.3155 -0.3297

Report data Creative Commons License
This HTML file Creative Commons License