GENERAL INFO

Title: 4_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C15H14
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -580.250964165 Eh
Zero-point correction 0.241833 Eh
Thermal correction to Energy 0.253966 Eh
Thermal correction to Enthalpy 0.254911 Eh
Thermal correction to Gibbs Free Energy 0.202638 Eh
Sum of electronic and zero-point Energies -580.009131 Eh
Sum of electronic and thermal Energies -579.996998 Eh
Sum of electronic and thermal Enthalpies -579.996053 Eh
Sum of electronic and thermal Free Energies -580.048326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 0.0023 0.0826 0.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7344 -88.5205 -81.7066 -1.6050 -0.2045 1.4854

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