GENERAL INFO

Title: 000158590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.66247147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 1.2834 -2.3325 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5522 -145.7605 -136.6629 5.0429 -23.7139 1.1091

JOB |

Energies

Energy Value Units
SCF Done: -1005.66247068 Eh
Zero-point correction 0.476967 Eh
Thermal correction to Energy 0.503293 Eh
Thermal correction to Enthalpy 0.504237 Eh
Thermal correction to Gibbs Free Energy 0.413453 Eh
Sum of electronic and zero-point Energies -1005.185504 Eh
Sum of electronic and thermal Energies -1005.159177 Eh
Sum of electronic and thermal Enthalpies -1005.158233 Eh
Sum of electronic and thermal Free Energies -1005.249017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8723 0.4363 -2.6335 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6158 -141.3677 -141.7082 -10.8668 22.5979 -4.3805

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