GENERAL INFO

Title: 000085854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.701438345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 1.5906 2.1506 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4769 -47.1312 -41.9748 5.1948 2.2568 0.5295

JOB |

Energies

Energy Value Units
SCF Done: -347.701448097 Eh
Zero-point correction 0.165239 Eh
Thermal correction to Energy 0.174766 Eh
Thermal correction to Enthalpy 0.175710 Eh
Thermal correction to Gibbs Free Energy 0.130884 Eh
Sum of electronic and zero-point Energies -347.536209 Eh
Sum of electronic and thermal Energies -347.526682 Eh
Sum of electronic and thermal Enthalpies -347.525738 Eh
Sum of electronic and thermal Free Energies -347.570564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 1.5829 2.1792 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7441 -41.8722 -41.9892 2.6279 1.6471 1.6340

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