GENERAL INFO

Title: 000029717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22236
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: -463.111018942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 -4.9922 -0.9066 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7823 -71.0221 -59.1439 -4.3104 -0.7897 -0.0810

JOB |

Energies

Energy Value Units
SCF Done: -463.111041894 Eh
Zero-point correction 0.206108 Eh
Thermal correction to Energy 0.217138 Eh
Thermal correction to Enthalpy 0.218082 Eh
Thermal correction to Gibbs Free Energy 0.169726 Eh
Sum of electronic and zero-point Energies -462.904934 Eh
Sum of electronic and thermal Energies -462.893904 Eh
Sum of electronic and thermal Enthalpies -462.892960 Eh
Sum of electronic and thermal Free Energies -462.941316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2426 -5.0184 -0.7918 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5994 -71.9892 -59.1076 -4.1653 -0.6908 0.2472

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