GENERAL INFO

Title: 000036617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23696
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: -463.102345671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4530 -0.7532 0.8954 5.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4110 -60.0944 -59.9823 1.4644 -2.0299 -1.2269

JOB |

Energies

Energy Value Units
SCF Done: -463.102359504 Eh
Zero-point correction 0.206495 Eh
Thermal correction to Energy 0.217291 Eh
Thermal correction to Enthalpy 0.218235 Eh
Thermal correction to Gibbs Free Energy 0.170633 Eh
Sum of electronic and zero-point Energies -462.895865 Eh
Sum of electronic and thermal Energies -462.885069 Eh
Sum of electronic and thermal Enthalpies -462.884125 Eh
Sum of electronic and thermal Free Energies -462.931727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4572 -0.6748 0.9306 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4815 -59.8531 -60.2116 1.1568 -2.2987 -1.2616

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