GENERAL INFO

Title: 000184752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112227
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: -846.840691350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 0.0782 0.0003 0.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1752 -109.3119 -136.3332 -2.0321 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -846.840645940 Eh
Zero-point correction 0.305766 Eh
Thermal correction to Energy 0.321808 Eh
Thermal correction to Enthalpy 0.322752 Eh
Thermal correction to Gibbs Free Energy 0.262121 Eh
Sum of electronic and zero-point Energies -846.534880 Eh
Sum of electronic and thermal Energies -846.518838 Eh
Sum of electronic and thermal Enthalpies -846.517894 Eh
Sum of electronic and thermal Free Energies -846.578525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 0.0887 -0.0003 0.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0717 -109.4410 -136.3320 2.0060 0.0001 0.0000

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