GENERAL INFO

Title: 000122007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.03595067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 -3.7658 -1.3753 4.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7722 -154.5599 -152.9902 -4.4946 4.1464 -12.1092

JOB |

Energies

Energy Value Units
SCF Done: -1120.03591314 Eh
Zero-point correction 0.510291 Eh
Thermal correction to Energy 0.537871 Eh
Thermal correction to Enthalpy 0.538815 Eh
Thermal correction to Gibbs Free Energy 0.447547 Eh
Sum of electronic and zero-point Energies -1119.525622 Eh
Sum of electronic and thermal Energies -1119.498042 Eh
Sum of electronic and thermal Enthalpies -1119.497098 Eh
Sum of electronic and thermal Free Energies -1119.588366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0008 3.5994 -1.5098 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1734 -156.4240 -153.4162 -5.8806 -5.5378 10.6356

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