GENERAL INFO

Title: 000066359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1000.87831224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4043 -0.8147 2.6475 6.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4213 -124.6269 -141.6736 7.2332 7.7932 0.6745

JOB |

Energies

Energy Value Units
SCF Done: -1000.87831264 Eh
Zero-point correction 0.392929 Eh
Thermal correction to Energy 0.413416 Eh
Thermal correction to Enthalpy 0.414361 Eh
Thermal correction to Gibbs Free Energy 0.343529 Eh
Sum of electronic and zero-point Energies -1000.485384 Eh
Sum of electronic and thermal Energies -1000.464896 Eh
Sum of electronic and thermal Enthalpies -1000.463952 Eh
Sum of electronic and thermal Free Energies -1000.534784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3883 1.0096 2.6128 6.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6420 -124.8522 -141.5332 7.1977 -7.7042 -1.6899

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