GENERAL INFO

Title: 000025068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17778
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: -739.064490342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -1.4964 0.4802 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6677 -114.0547 -106.2169 6.0303 -2.4095 1.8949

JOB |

Energies

Energy Value Units
SCF Done: -739.064311129 Eh
Zero-point correction 0.420732 Eh
Thermal correction to Energy 0.442104 Eh
Thermal correction to Enthalpy 0.443048 Eh
Thermal correction to Gibbs Free Energy 0.365757 Eh
Sum of electronic and zero-point Energies -738.643579 Eh
Sum of electronic and thermal Energies -738.622207 Eh
Sum of electronic and thermal Enthalpies -738.621263 Eh
Sum of electronic and thermal Free Energies -738.698554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6322 -1.3967 0.7124 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4807 -113.2293 -107.2666 5.6284 -3.2066 3.2695

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