GENERAL INFO

Title: 000001443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/975
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: -1004.42024452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 3.4605 -1.8708 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5784 -135.8206 -139.4089 2.3107 -9.7029 -5.8974

JOB |

Energies

Energy Value Units
SCF Done: -1004.42016980 Eh
Zero-point correction 0.451789 Eh
Thermal correction to Energy 0.478498 Eh
Thermal correction to Enthalpy 0.479443 Eh
Thermal correction to Gibbs Free Energy 0.391753 Eh
Sum of electronic and zero-point Energies -1003.968381 Eh
Sum of electronic and thermal Energies -1003.941671 Eh
Sum of electronic and thermal Enthalpies -1003.940727 Eh
Sum of electronic and thermal Free Energies -1004.028417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4203 -2.8492 -1.7001 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9478 -132.6535 -140.5804 3.4156 6.7004 8.0544

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