GENERAL INFO

Title: 000009118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -844.473881776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3346 -106.0086 -135.0358 -0.1036 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -844.473882512 Eh
Zero-point correction 0.263207 Eh
Thermal correction to Energy 0.276789 Eh
Thermal correction to Enthalpy 0.277733 Eh
Thermal correction to Gibbs Free Energy 0.223890 Eh
Sum of electronic and zero-point Energies -844.210676 Eh
Sum of electronic and thermal Energies -844.197094 Eh
Sum of electronic and thermal Enthalpies -844.196150 Eh
Sum of electronic and thermal Free Energies -844.249993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3347 -106.0085 -135.0358 0.1037 -0.0002 0.0003

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