GENERAL INFO

Title: 000283677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O4
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: -964.255949187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 1.1375 -2.2837 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1284 -123.8082 -131.6746 -3.0770 -3.4123 3.0566

JOB |

Energies

Energy Value Units
SCF Done: -964.255816938 Eh
Zero-point correction 0.418736 Eh
Thermal correction to Energy 0.442794 Eh
Thermal correction to Enthalpy 0.443738 Eh
Thermal correction to Gibbs Free Energy 0.365385 Eh
Sum of electronic and zero-point Energies -963.837081 Eh
Sum of electronic and thermal Energies -963.813023 Eh
Sum of electronic and thermal Enthalpies -963.812079 Eh
Sum of electronic and thermal Free Energies -963.890432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1001 0.7780 2.4127 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8146 -123.3335 -131.6699 3.0094 -2.8817 -1.5535

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