GENERAL INFO

Title: 000021459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.853134028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -1.6352 -0.1275 2.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8918 -49.7128 -52.5220 -3.6730 -0.3427 0.1754

JOB |

Energies

Energy Value Units
SCF Done: -349.853142868 Eh
Zero-point correction 0.194090 Eh
Thermal correction to Energy 0.204842 Eh
Thermal correction to Enthalpy 0.205786 Eh
Thermal correction to Gibbs Free Energy 0.156777 Eh
Sum of electronic and zero-point Energies -349.659053 Eh
Sum of electronic and thermal Energies -349.648301 Eh
Sum of electronic and thermal Enthalpies -349.647357 Eh
Sum of electronic and thermal Free Energies -349.696366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4864 1.6399 -0.0106 2.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2166 -49.7962 -52.5309 -3.9084 0.0481 -0.0728

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