GENERAL INFO

Title: 000126120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65682
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: -1004.39022237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1085 2.9234 0.4590 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0674 -127.2168 -129.5061 1.5661 4.6048 -11.0062

JOB |

Energies

Energy Value Units
SCF Done: -1004.39018918 Eh
Zero-point correction 0.449094 Eh
Thermal correction to Energy 0.476727 Eh
Thermal correction to Enthalpy 0.477671 Eh
Thermal correction to Gibbs Free Energy 0.386633 Eh
Sum of electronic and zero-point Energies -1003.941095 Eh
Sum of electronic and thermal Energies -1003.913462 Eh
Sum of electronic and thermal Enthalpies -1003.912518 Eh
Sum of electronic and thermal Free Energies -1004.003557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0819 -2.7524 -1.1611 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6103 -120.0170 -137.4589 -7.7007 2.3097 -2.0581

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