GENERAL INFO

Title: 000001901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/621
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: -1005.56876280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3088 3.1811 1.0169 4.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4066 -143.1922 -139.6035 9.5262 10.4029 1.0182

JOB |

Energies

Energy Value Units
SCF Done: -1005.56877961 Eh
Zero-point correction 0.473935 Eh
Thermal correction to Energy 0.501537 Eh
Thermal correction to Enthalpy 0.502481 Eh
Thermal correction to Gibbs Free Energy 0.410896 Eh
Sum of electronic and zero-point Energies -1005.094844 Eh
Sum of electronic and thermal Energies -1005.067243 Eh
Sum of electronic and thermal Enthalpies -1005.066298 Eh
Sum of electronic and thermal Free Energies -1005.157884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8503 -2.5812 1.3028 4.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2587 -140.8480 -138.5992 7.1627 -10.8541 -2.8138

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