GENERAL INFO

Title: 000138217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70369
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: -463.086140857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0012 1.0341 1.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0004 -68.6747 -61.2554 -6.6693 0.0166 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -463.086085707 Eh
Zero-point correction 0.202591 Eh
Thermal correction to Energy 0.215425 Eh
Thermal correction to Enthalpy 0.216369 Eh
Thermal correction to Gibbs Free Energy 0.162518 Eh
Sum of electronic and zero-point Energies -462.883495 Eh
Sum of electronic and thermal Energies -462.870661 Eh
Sum of electronic and thermal Enthalpies -462.869717 Eh
Sum of electronic and thermal Free Energies -462.923568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0021 1.0341 1.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3484 -70.3282 -59.9807 -4.7383 -0.0109 -0.0194

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