GENERAL INFO

Title: 000082457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.205654086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8701 1.4280 1.2801 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7915 -55.9439 -55.6735 0.7168 -6.7412 -2.0057

JOB |

Energies

Energy Value Units
SCF Done: -426.205652139 Eh
Zero-point correction 0.221841 Eh
Thermal correction to Energy 0.234151 Eh
Thermal correction to Enthalpy 0.235095 Eh
Thermal correction to Gibbs Free Energy 0.182111 Eh
Sum of electronic and zero-point Energies -425.983811 Eh
Sum of electronic and thermal Energies -425.971501 Eh
Sum of electronic and thermal Enthalpies -425.970557 Eh
Sum of electronic and thermal Free Energies -426.023541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8675 1.3820 1.3332 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7589 -55.8294 -55.8920 0.9493 -6.7963 -2.0230

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