GENERAL INFO

Title: 000112894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87846
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: -739.060177076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.7483 0.4343 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8921 -115.1351 -106.3732 -3.8831 -1.3645 -1.5961

JOB |

Energies

Energy Value Units
SCF Done: -739.060188182 Eh
Zero-point correction 0.421754 Eh
Thermal correction to Energy 0.444584 Eh
Thermal correction to Enthalpy 0.445529 Eh
Thermal correction to Gibbs Free Energy 0.365082 Eh
Sum of electronic and zero-point Energies -738.638434 Eh
Sum of electronic and thermal Energies -738.615604 Eh
Sum of electronic and thermal Enthalpies -738.614660 Eh
Sum of electronic and thermal Free Energies -738.695106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 1.7113 -0.5596 1.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8149 -114.9142 -106.6502 3.8190 -1.6704 2.2239

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