GENERAL INFO

Title: 000015574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11364
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: -463.082049148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4863 -0.3026 -1.7184 1.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6461 -54.5897 -65.4367 1.5072 2.5551 -1.8017

JOB |

Energies

Energy Value Units
SCF Done: -463.082054110 Eh
Zero-point correction 0.203717 Eh
Thermal correction to Energy 0.216142 Eh
Thermal correction to Enthalpy 0.217086 Eh
Thermal correction to Gibbs Free Energy 0.163619 Eh
Sum of electronic and zero-point Energies -462.878337 Eh
Sum of electronic and thermal Energies -462.865912 Eh
Sum of electronic and thermal Enthalpies -462.864968 Eh
Sum of electronic and thermal Free Energies -462.918435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -0.5841 -1.6882 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4621 -56.2266 -64.9209 2.8459 1.6674 -3.4111

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