GENERAL INFO

Title: 000192031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 4
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: -1080.65893181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6082 -1.1645 -0.6372 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8675 -152.3562 -137.1051 7.4820 -6.5996 2.6128

JOB |

Energies

Energy Value Units
SCF Done: -1080.65889352 Eh
Zero-point correction 0.474819 Eh
Thermal correction to Energy 0.504844 Eh
Thermal correction to Enthalpy 0.505788 Eh
Thermal correction to Gibbs Free Energy 0.408614 Eh
Sum of electronic and zero-point Energies -1080.184074 Eh
Sum of electronic and thermal Energies -1080.154050 Eh
Sum of electronic and thermal Enthalpies -1080.153106 Eh
Sum of electronic and thermal Free Energies -1080.250280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5946 1.2656 0.4793 2.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6895 -152.0379 -137.9798 -6.6863 7.1539 4.0745

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