GENERAL INFO

Title: /Anthracen/Anthracen/Charge_2 q2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323254
Program: Gaussian 09 EM64L-G09RevE.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H10
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -538.870649211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.4972 2.6244 -0.1070 37.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
149.2665 -24.2637 -78.1985 14.8050 0.6380 -0.0843

JOB |

Energies

Energy Value Units
SCF Done: -538.870649211 Eh
Zero-point correction 0.194277 Eh
Thermal correction to Energy 0.204046 Eh
Thermal correction to Enthalpy 0.204990 Eh
Thermal correction to Gibbs Free Energy 0.159782 Eh
Sum of electronic and zero-point Energies -538.676372 Eh
Sum of electronic and thermal Energies -538.666604 Eh
Sum of electronic and thermal Enthalpies -538.665659 Eh
Sum of electronic and thermal Free Energies -538.710867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.4972 2.6244 -0.1070 37.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
149.2664 -24.2637 -78.1985 14.8051 0.6380 -0.0843

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