GENERAL INFO

Title: 000193195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.298057406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 -0.6911 -2.7523 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0017 -125.0102 -119.2883 -0.3165 11.9881 -4.7991

JOB |

Energies

Energy Value Units
SCF Done: -997.298031050 Eh
Zero-point correction 0.323561 Eh
Thermal correction to Energy 0.344058 Eh
Thermal correction to Enthalpy 0.345002 Eh
Thermal correction to Gibbs Free Energy 0.269610 Eh
Sum of electronic and zero-point Energies -996.974470 Eh
Sum of electronic and thermal Energies -996.953973 Eh
Sum of electronic and thermal Enthalpies -996.953029 Eh
Sum of electronic and thermal Free Energies -997.028422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 -0.8263 -2.7614 2.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1207 -125.4033 -116.7916 -0.0981 8.9714 -4.1602

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