GENERAL INFO

Title: 000008261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5426
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: -346.523273461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4683 4.2890 -0.2340 4.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3568 -48.5696 -42.1598 -4.7266 1.3000 0.2463

JOB |

Energies

Energy Value Units
SCF Done: -346.523259781 Eh
Zero-point correction 0.140882 Eh
Thermal correction to Energy 0.149969 Eh
Thermal correction to Enthalpy 0.150913 Eh
Thermal correction to Gibbs Free Energy 0.107739 Eh
Sum of electronic and zero-point Energies -346.382378 Eh
Sum of electronic and thermal Energies -346.373291 Eh
Sum of electronic and thermal Enthalpies -346.372347 Eh
Sum of electronic and thermal Free Energies -346.415520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0173 -4.4418 0.8623 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6756 -49.7066 -42.4843 -4.2114 -0.2027 1.6085

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