GENERAL INFO

Title: 000253110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.44962579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9602 3.1212 -0.9643 6.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5801 -142.6747 -140.0368 3.7076 20.2070 -2.6818

JOB |

Energies

Energy Value Units
SCF Done: -1004.44963357 Eh
Zero-point correction 0.461292 Eh
Thermal correction to Energy 0.483519 Eh
Thermal correction to Enthalpy 0.484463 Eh
Thermal correction to Gibbs Free Energy 0.413120 Eh
Sum of electronic and zero-point Energies -1003.988342 Eh
Sum of electronic and thermal Energies -1003.966115 Eh
Sum of electronic and thermal Enthalpies -1003.965171 Eh
Sum of electronic and thermal Free Energies -1004.036513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9209 3.1978 0.9554 6.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3914 -142.3521 -140.3970 -3.0812 20.5712 2.5152

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