GENERAL INFO

Title: 000001407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/938
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: -1005.56844739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3496 -1.4691 1.7696 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3376 -138.1771 -165.1301 -2.9939 -5.0414 -0.3645

JOB |

Energies

Energy Value Units
SCF Done: -1005.56835066 Eh
Zero-point correction 0.473261 Eh
Thermal correction to Energy 0.501175 Eh
Thermal correction to Enthalpy 0.502120 Eh
Thermal correction to Gibbs Free Energy 0.409061 Eh
Sum of electronic and zero-point Energies -1005.095090 Eh
Sum of electronic and thermal Energies -1005.067175 Eh
Sum of electronic and thermal Enthalpies -1005.066231 Eh
Sum of electronic and thermal Free Energies -1005.159290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9423 1.2181 0.3966 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2891 -139.1753 -135.2515 -4.8089 9.7497 -1.3025

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