GENERAL INFO

Title: 000010118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.45907986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 -1.4979 2.5903 3.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3143 -137.5830 -137.4890 3.1059 0.0324 3.9659

JOB |

Energies

Energy Value Units
SCF Done: -1004.45910149 Eh
Zero-point correction 0.461242 Eh
Thermal correction to Energy 0.483022 Eh
Thermal correction to Enthalpy 0.483966 Eh
Thermal correction to Gibbs Free Energy 0.413774 Eh
Sum of electronic and zero-point Energies -1003.997859 Eh
Sum of electronic and thermal Energies -1003.976080 Eh
Sum of electronic and thermal Enthalpies -1003.975136 Eh
Sum of electronic and thermal Free Energies -1004.045328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 1.4545 -2.6118 3.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3519 -137.5073 -137.7849 -3.2639 0.0147 4.0289

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