GENERAL INFO

Title: 000138511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72052
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: -463.094577761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9567 -0.4384 0.1119 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4663 -67.0965 -59.2003 -8.1025 0.5206 1.0945

JOB |

Energies

Energy Value Units
SCF Done: -463.094555656 Eh
Zero-point correction 0.203238 Eh
Thermal correction to Energy 0.214814 Eh
Thermal correction to Enthalpy 0.215758 Eh
Thermal correction to Gibbs Free Energy 0.167048 Eh
Sum of electronic and zero-point Energies -462.891318 Eh
Sum of electronic and thermal Energies -462.879742 Eh
Sum of electronic and thermal Enthalpies -462.878797 Eh
Sum of electronic and thermal Free Energies -462.927508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9361 -0.5247 -0.0942 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8935 -67.8966 -59.1048 7.9382 0.0530 -0.6909

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