GENERAL INFO

Title: 000200239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120263
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: -463.092626468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2294 -3.8277 -1.6283 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3105 -68.1529 -60.2679 6.0488 1.7399 -3.0246

JOB |

Energies

Energy Value Units
SCF Done: -463.092536642 Eh
Zero-point correction 0.207138 Eh
Thermal correction to Energy 0.217598 Eh
Thermal correction to Enthalpy 0.218542 Eh
Thermal correction to Gibbs Free Energy 0.172048 Eh
Sum of electronic and zero-point Energies -462.885399 Eh
Sum of electronic and thermal Energies -462.874939 Eh
Sum of electronic and thermal Enthalpies -462.873995 Eh
Sum of electronic and thermal Free Energies -462.920489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8918 -4.2067 1.2943 5.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2853 -69.9355 -59.9155 -5.3884 1.4157 2.6420

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