GENERAL INFO

Title: 000009195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -654.142542767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 0.5140 0.0000 0.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0710 -83.7698 -106.0045 0.3172 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -654.142541536 Eh
Zero-point correction 0.230995 Eh
Thermal correction to Energy 0.242768 Eh
Thermal correction to Enthalpy 0.243712 Eh
Thermal correction to Gibbs Free Energy 0.193302 Eh
Sum of electronic and zero-point Energies -653.911546 Eh
Sum of electronic and thermal Energies -653.899773 Eh
Sum of electronic and thermal Enthalpies -653.898829 Eh
Sum of electronic and thermal Free Energies -653.949239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 -0.5142 0.0000 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0689 -83.7872 -106.0045 0.3218 0.0008 -0.0006

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