GENERAL INFO

Title: 000128789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67553
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: -848.013194460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2905 0.5728 0.0031 1.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7693 -111.9774 -135.5741 -2.8954 -0.0055 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -848.013191603 Eh
Zero-point correction 0.326612 Eh
Thermal correction to Energy 0.342231 Eh
Thermal correction to Enthalpy 0.343175 Eh
Thermal correction to Gibbs Free Energy 0.284522 Eh
Sum of electronic and zero-point Energies -847.686580 Eh
Sum of electronic and thermal Energies -847.670961 Eh
Sum of electronic and thermal Enthalpies -847.670017 Eh
Sum of electronic and thermal Free Energies -847.728670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 0.5540 0.0031 1.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8636 -112.0359 -135.5740 -2.8679 -0.0052 -0.0129

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