GENERAL INFO

Title: 000123790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1117.33623013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1463 0.3161 0.3963 6.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2456 -145.1027 -145.4067 24.0893 -10.4916 7.3560

JOB |

Energies

Energy Value Units
SCF Done: -1117.33627416 Eh
Zero-point correction 0.450735 Eh
Thermal correction to Energy 0.476504 Eh
Thermal correction to Enthalpy 0.477448 Eh
Thermal correction to Gibbs Free Energy 0.396835 Eh
Sum of electronic and zero-point Energies -1116.885539 Eh
Sum of electronic and thermal Energies -1116.859770 Eh
Sum of electronic and thermal Enthalpies -1116.858826 Eh
Sum of electronic and thermal Free Energies -1116.939439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1489 0.3826 0.2794 6.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7083 -145.1235 -145.5865 10.2035 -24.6522 7.3216

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