GENERAL INFO

Title: 000009164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8244
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: -845.636494997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0249 0.0000 -0.0002 0.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0417 -106.4467 -137.3216 0.0001 -0.0024 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -845.636494997 Eh
Zero-point correction 0.284226 Eh
Thermal correction to Energy 0.299316 Eh
Thermal correction to Enthalpy 0.300260 Eh
Thermal correction to Gibbs Free Energy 0.241849 Eh
Sum of electronic and zero-point Energies -845.352269 Eh
Sum of electronic and thermal Energies -845.337179 Eh
Sum of electronic and thermal Enthalpies -845.336235 Eh
Sum of electronic and thermal Free Energies -845.394646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 0.0000 0.0002 0.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0415 -106.4468 -137.3216 -0.0001 -0.0024 -0.0008

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