GENERAL INFO

Title: 000222796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132383
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: -1004.47129920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9072 3.5002 0.4764 6.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6227 -146.7998 -140.8778 5.2686 19.9791 -5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1004.47122457 Eh
Zero-point correction 0.460683 Eh
Thermal correction to Energy 0.482674 Eh
Thermal correction to Enthalpy 0.483618 Eh
Thermal correction to Gibbs Free Energy 0.412522 Eh
Sum of electronic and zero-point Energies -1004.010541 Eh
Sum of electronic and thermal Energies -1003.988550 Eh
Sum of electronic and thermal Enthalpies -1003.987606 Eh
Sum of electronic and thermal Free Energies -1004.058702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9201 3.4803 0.4867 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6329 -146.6352 -141.6542 4.5274 20.3049 -5.6987

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