GENERAL INFO

Title: 000085364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14
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: -845.657768226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8613 0.0000 0.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1116 -106.2532 -134.1505 0.0001 0.0801 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -845.657768408 Eh
Zero-point correction 0.284982 Eh
Thermal correction to Energy 0.299331 Eh
Thermal correction to Enthalpy 0.300275 Eh
Thermal correction to Gibbs Free Energy 0.244695 Eh
Sum of electronic and zero-point Energies -845.372787 Eh
Sum of electronic and thermal Energies -845.358438 Eh
Sum of electronic and thermal Enthalpies -845.357494 Eh
Sum of electronic and thermal Free Energies -845.413073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8613 0.0000 0.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1117 -106.3198 -134.1503 0.0000 -0.1020 0.0000

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