GENERAL INFO

Title: 000062484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.532129660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 3.3944 -1.0631 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0668 -44.9897 -43.4426 -0.3167 3.4978 -1.6600

JOB |

Energies

Energy Value Units
SCF Done: -346.532119623 Eh
Zero-point correction 0.142392 Eh
Thermal correction to Energy 0.151137 Eh
Thermal correction to Enthalpy 0.152081 Eh
Thermal correction to Gibbs Free Energy 0.109161 Eh
Sum of electronic and zero-point Energies -346.389727 Eh
Sum of electronic and thermal Energies -346.380983 Eh
Sum of electronic and thermal Enthalpies -346.380038 Eh
Sum of electronic and thermal Free Energies -346.422959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 -3.3110 -1.2651 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7908 -45.1659 -43.6675 -0.2776 -3.6101 1.2184

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