GENERAL INFO

Title: 000140608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72570
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: -349.860951040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 1.9817 -0.6683 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4907 -50.6436 -49.4501 -2.3123 -1.4943 3.0077

JOB |

Energies

Energy Value Units
SCF Done: -349.860989960 Eh
Zero-point correction 0.194149 Eh
Thermal correction to Energy 0.204547 Eh
Thermal correction to Enthalpy 0.205491 Eh
Thermal correction to Gibbs Free Energy 0.158060 Eh
Sum of electronic and zero-point Energies -349.666841 Eh
Sum of electronic and thermal Energies -349.656443 Eh
Sum of electronic and thermal Enthalpies -349.655499 Eh
Sum of electronic and thermal Free Energies -349.702930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6805 -1.6796 -1.2622 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5908 -48.8687 -51.2846 -2.5373 0.8411 -2.7130

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