GENERAL INFO

Title: 000011448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -463.091835726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8234 -1.9557 -0.0095 2.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8647 -65.3277 -61.8034 -1.9702 -0.0014 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -463.091828425 Eh
Zero-point correction 0.202459 Eh
Thermal correction to Energy 0.214814 Eh
Thermal correction to Enthalpy 0.215758 Eh
Thermal correction to Gibbs Free Energy 0.164678 Eh
Sum of electronic and zero-point Energies -462.889370 Eh
Sum of electronic and thermal Energies -462.877014 Eh
Sum of electronic and thermal Enthalpies -462.876070 Eh
Sum of electronic and thermal Free Energies -462.927150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7782 1.9741 0.0023 2.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8704 -65.4244 -61.8034 1.7735 0.0020 -0.0056

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