GENERAL INFO

Title: 000121755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92280
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: -346.507591237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 0.9984 0.0852 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5313 -41.8546 -42.0111 -4.2692 -0.8737 -0.1618

JOB |

Energies

Energy Value Units
SCF Done: -346.507590780 Eh
Zero-point correction 0.144929 Eh
Thermal correction to Energy 0.151820 Eh
Thermal correction to Enthalpy 0.152764 Eh
Thermal correction to Gibbs Free Energy 0.113757 Eh
Sum of electronic and zero-point Energies -346.362662 Eh
Sum of electronic and thermal Energies -346.355771 Eh
Sum of electronic and thermal Enthalpies -346.354827 Eh
Sum of electronic and thermal Free Energies -346.393833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2169 0.9851 0.0914 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5395 -41.9178 -42.0384 -4.2545 -1.0055 -0.2105

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