GENERAL INFO

Title: 000101997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -1046.11212956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1837 -1.1943 2.8443 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7582 -141.7295 -159.6850 -2.0426 2.3039 2.5461

JOB |

Energies

Energy Value Units
SCF Done: -1046.11193629 Eh
Zero-point correction 0.535127 Eh
Thermal correction to Energy 0.559141 Eh
Thermal correction to Enthalpy 0.560086 Eh
Thermal correction to Gibbs Free Energy 0.485320 Eh
Sum of electronic and zero-point Energies -1045.576809 Eh
Sum of electronic and thermal Energies -1045.552795 Eh
Sum of electronic and thermal Enthalpies -1045.551851 Eh
Sum of electronic and thermal Free Energies -1045.626616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1706 -0.8095 2.9873 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8312 -141.3958 -159.9500 -1.9417 2.3081 0.3071

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