GENERAL INFO

Title: 000283982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.022914651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2834 0.0000 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8216 -53.8851 -56.9208 0.0000 -4.3634 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -425.022915602 Eh
Zero-point correction 0.201286 Eh
Thermal correction to Energy 0.211061 Eh
Thermal correction to Enthalpy 0.212005 Eh
Thermal correction to Gibbs Free Energy 0.167186 Eh
Sum of electronic and zero-point Energies -424.821629 Eh
Sum of electronic and thermal Energies -424.811855 Eh
Sum of electronic and thermal Enthalpies -424.810911 Eh
Sum of electronic and thermal Free Energies -424.855729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2834 0.0000 1.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7932 -53.9163 -56.9491 0.0001 4.3597 0.0000

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