GENERAL INFO

Title: 000015613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11316
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: -463.099639933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 1.1835 0.6616 1.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3008 -64.1594 -62.4598 -1.1436 -0.6172 -1.4914

JOB |

Energies

Energy Value Units
SCF Done: -463.099638778 Eh
Zero-point correction 0.202837 Eh
Thermal correction to Energy 0.215517 Eh
Thermal correction to Enthalpy 0.216462 Eh
Thermal correction to Gibbs Free Energy 0.163552 Eh
Sum of electronic and zero-point Energies -462.896802 Eh
Sum of electronic and thermal Energies -462.884121 Eh
Sum of electronic and thermal Enthalpies -462.883177 Eh
Sum of electronic and thermal Free Energies -462.936087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7216 -1.2998 0.4187 1.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2866 -64.6642 -61.8399 -1.4693 0.7589 0.8823

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