GENERAL INFO

Title: 000149631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83015
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: -846.841567136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 0.4226 0.0973 0.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7728 -109.4436 -136.5979 -0.8351 0.3667 -1.6084

JOB |

Energies

Energy Value Units
SCF Done: -846.841515943 Eh
Zero-point correction 0.306313 Eh
Thermal correction to Energy 0.322253 Eh
Thermal correction to Enthalpy 0.323198 Eh
Thermal correction to Gibbs Free Energy 0.263614 Eh
Sum of electronic and zero-point Energies -846.535203 Eh
Sum of electronic and thermal Energies -846.519263 Eh
Sum of electronic and thermal Enthalpies -846.518318 Eh
Sum of electronic and thermal Free Energies -846.577902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 0.4072 0.0912 0.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7517 -109.5988 -136.5626 -0.7829 0.6196 -1.8560

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