GENERAL INFO

Title: 000084458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54875
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: -654.101002361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8609 0.0068 0.0000 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5495 -84.4274 -106.1759 1.2684 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.101002364 Eh
Zero-point correction 0.229779 Eh
Thermal correction to Energy 0.241839 Eh
Thermal correction to Enthalpy 0.242783 Eh
Thermal correction to Gibbs Free Energy 0.191608 Eh
Sum of electronic and zero-point Energies -653.871223 Eh
Sum of electronic and thermal Energies -653.859163 Eh
Sum of electronic and thermal Enthalpies -653.858219 Eh
Sum of electronic and thermal Free Energies -653.909395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8610 0.0068 0.0000 1.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6442 -84.4274 -106.1759 1.2700 0.0004 0.0000

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