GENERAL INFO

Title: 000027810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18
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: -848.025693027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9771 0.6283 -0.0176 1.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5998 -113.0263 -136.3122 1.6315 0.1861 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -848.025700032 Eh
Zero-point correction 0.329071 Eh
Thermal correction to Energy 0.345179 Eh
Thermal correction to Enthalpy 0.346123 Eh
Thermal correction to Gibbs Free Energy 0.285861 Eh
Sum of electronic and zero-point Energies -847.696629 Eh
Sum of electronic and thermal Energies -847.680521 Eh
Sum of electronic and thermal Enthalpies -847.679577 Eh
Sum of electronic and thermal Free Energies -847.739839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9898 -0.6081 0.0174 1.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7597 -113.1598 -136.3123 -1.4351 -0.1811 -0.0113

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