GENERAL INFO

Title: 000080145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50832
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: -346.472223558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7901 1.0552 2.1608 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4867 -43.9784 -42.6716 -0.6445 -1.5851 1.7262

JOB |

Energies

Energy Value Units
SCF Done: -346.472222199 Eh
Zero-point correction 0.141526 Eh
Thermal correction to Energy 0.150559 Eh
Thermal correction to Enthalpy 0.151503 Eh
Thermal correction to Gibbs Free Energy 0.107837 Eh
Sum of electronic and zero-point Energies -346.330697 Eh
Sum of electronic and thermal Energies -346.321663 Eh
Sum of electronic and thermal Enthalpies -346.320719 Eh
Sum of electronic and thermal Free Energies -346.364385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 1.2503 2.0912 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3544 -43.8791 -42.9169 -0.3454 -1.5510 1.6401

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