GENERAL INFO

Title: 000225379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.010594550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0811 1.4431 -1.7097 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9170 -62.7831 -60.7923 3.1184 -1.2838 0.8901

JOB |

Energies

Energy Value Units
SCF Done: -463.010590672 Eh
Zero-point correction 0.202286 Eh
Thermal correction to Energy 0.214621 Eh
Thermal correction to Enthalpy 0.215565 Eh
Thermal correction to Gibbs Free Energy 0.162478 Eh
Sum of electronic and zero-point Energies -462.808305 Eh
Sum of electronic and thermal Energies -462.795970 Eh
Sum of electronic and thermal Enthalpies -462.795026 Eh
Sum of electronic and thermal Free Energies -462.848113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 -1.5735 1.7026 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1722 -62.5405 -60.4816 -2.5306 0.4919 0.6015

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