GENERAL INFO

Title: 000069951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.045302410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2832 0.1006 1.9495 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8447 -54.1999 -61.5706 -1.9303 4.3826 -1.5831

JOB |

Energies

Energy Value Units
SCF Done: -425.045314001 Eh
Zero-point correction 0.198918 Eh
Thermal correction to Energy 0.210647 Eh
Thermal correction to Enthalpy 0.211591 Eh
Thermal correction to Gibbs Free Energy 0.160844 Eh
Sum of electronic and zero-point Energies -424.846396 Eh
Sum of electronic and thermal Energies -424.834667 Eh
Sum of electronic and thermal Enthalpies -424.833723 Eh
Sum of electronic and thermal Free Energies -424.884470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 0.0183 -1.9563 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8822 -54.9333 -61.9069 0.0260 -4.3257 0.1151

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