GENERAL INFO

Title: 000100886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81182
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: -349.864959725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1221 1.4155 -1.3018 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9405 -55.1129 -48.4948 3.7915 -1.5833 3.5226

JOB |

Energies

Energy Value Units
SCF Done: -349.864971429 Eh
Zero-point correction 0.193338 Eh
Thermal correction to Energy 0.204215 Eh
Thermal correction to Enthalpy 0.205159 Eh
Thermal correction to Gibbs Free Energy 0.156137 Eh
Sum of electronic and zero-point Energies -349.671633 Eh
Sum of electronic and thermal Energies -349.660756 Eh
Sum of electronic and thermal Enthalpies -349.659812 Eh
Sum of electronic and thermal Free Energies -349.708835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 -1.4559 1.2597 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6760 -55.4651 -48.2036 -3.5345 1.2635 3.2396

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