GENERAL INFO

Title: 000126862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -810.574754471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 -4.9086 -3.6969 6.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7150 -113.6695 -112.6084 4.6541 3.2492 -0.4920

JOB |

Energies

Energy Value Units
SCF Done: -810.574733786 Eh
Zero-point correction 0.358148 Eh
Thermal correction to Energy 0.378995 Eh
Thermal correction to Enthalpy 0.379939 Eh
Thermal correction to Gibbs Free Energy 0.307828 Eh
Sum of electronic and zero-point Energies -810.216586 Eh
Sum of electronic and thermal Energies -810.195739 Eh
Sum of electronic and thermal Enthalpies -810.194795 Eh
Sum of electronic and thermal Free Energies -810.266906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8098 -4.8676 3.7597 6.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7126 -113.9173 -112.8520 -5.0954 3.3678 0.7774

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