GENERAL INFO

Title: 000061727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44732
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: -1004.39970009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0230 -3.7544 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5539 -131.2017 -145.1937 2.6221 -0.0143 -0.1017

JOB |

Energies

Energy Value Units
SCF Done: -1004.39966026 Eh
Zero-point correction 0.447169 Eh
Thermal correction to Energy 0.474896 Eh
Thermal correction to Enthalpy 0.475840 Eh
Thermal correction to Gibbs Free Energy 0.385923 Eh
Sum of electronic and zero-point Energies -1003.952492 Eh
Sum of electronic and thermal Energies -1003.924764 Eh
Sum of electronic and thermal Enthalpies -1003.923820 Eh
Sum of electronic and thermal Free Energies -1004.013737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0061 3.7550 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1706 -131.5823 -146.0778 -0.8894 -0.0015 -0.0183

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