GENERAL INFO

Title: 000141976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72950
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: -425.025325624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 -0.4425 -1.4631 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6426 -59.1587 -55.8661 -0.9083 0.8145 -0.2598

JOB |

Energies

Energy Value Units
SCF Done: -425.025323918 Eh
Zero-point correction 0.201695 Eh
Thermal correction to Energy 0.211569 Eh
Thermal correction to Enthalpy 0.212514 Eh
Thermal correction to Gibbs Free Energy 0.167067 Eh
Sum of electronic and zero-point Energies -424.823629 Eh
Sum of electronic and thermal Energies -424.813755 Eh
Sum of electronic and thermal Enthalpies -424.812810 Eh
Sum of electronic and thermal Free Energies -424.858257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8786 -0.4431 1.4677 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6370 -59.1657 -55.9105 0.9128 0.8231 0.3127

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