GENERAL INFO

Title: 000099723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.064921432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4038 0.6648 1.2513 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9523 -104.5170 -113.0546 -1.0129 -5.9238 -0.1239

JOB |

Energies

Energy Value Units
SCF Done: -739.064916278 Eh
Zero-point correction 0.422397 Eh
Thermal correction to Energy 0.444985 Eh
Thermal correction to Enthalpy 0.445929 Eh
Thermal correction to Gibbs Free Energy 0.365397 Eh
Sum of electronic and zero-point Energies -738.642519 Eh
Sum of electronic and thermal Energies -738.619932 Eh
Sum of electronic and thermal Enthalpies -738.618988 Eh
Sum of electronic and thermal Free Energies -738.699519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4069 -0.6635 -1.2510 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8688 -104.5404 -113.0368 1.0808 6.0497 -0.1718

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