GENERAL INFO

Title: 000009175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16
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: -846.731549495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6424 0.5691 -0.0275 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9914 -109.6418 -136.6431 -0.9085 -0.4709 -0.1623

JOB |

Energies

Energy Value Units
SCF Done: -846.731549475 Eh
Zero-point correction 0.302210 Eh
Thermal correction to Energy 0.318176 Eh
Thermal correction to Enthalpy 0.319120 Eh
Thermal correction to Gibbs Free Energy 0.259073 Eh
Sum of electronic and zero-point Energies -846.429340 Eh
Sum of electronic and thermal Energies -846.413373 Eh
Sum of electronic and thermal Enthalpies -846.412429 Eh
Sum of electronic and thermal Free Energies -846.472477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 0.5650 -0.0185 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0047 -109.6646 -136.6367 -0.9118 -0.6437 0.0651

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