GENERAL INFO

Title: 000176936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 2
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: -921.013928482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6184 1.3940 0.5393 3.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6051 -112.9659 -131.8291 -10.4793 -1.6799 -1.5580

JOB |

Energies

Energy Value Units
SCF Done: -921.013901659 Eh
Zero-point correction 0.302886 Eh
Thermal correction to Energy 0.318715 Eh
Thermal correction to Enthalpy 0.319659 Eh
Thermal correction to Gibbs Free Energy 0.260821 Eh
Sum of electronic and zero-point Energies -920.711016 Eh
Sum of electronic and thermal Energies -920.695187 Eh
Sum of electronic and thermal Enthalpies -920.694243 Eh
Sum of electronic and thermal Free Energies -920.753080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6378 1.3308 0.5678 3.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5903 -112.5572 -131.8898 -9.7726 -1.7725 -1.4117

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