GENERAL INFO

Title: 000179144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1112.62319294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4995 1.6121 -0.3525 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7265 -151.9101 -134.7530 -3.3185 -0.9922 3.6508

JOB |

Energies

Energy Value Units
SCF Done: -1112.62318328 Eh
Zero-point correction 0.365142 Eh
Thermal correction to Energy 0.386979 Eh
Thermal correction to Enthalpy 0.387923 Eh
Thermal correction to Gibbs Free Energy 0.308892 Eh
Sum of electronic and zero-point Energies -1112.258042 Eh
Sum of electronic and thermal Energies -1112.236204 Eh
Sum of electronic and thermal Enthalpies -1112.235260 Eh
Sum of electronic and thermal Free Energies -1112.314291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4275 0.6457 -1.5404 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1682 -135.5783 -150.8046 -0.6627 3.3202 5.5753

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