GENERAL INFO

Title: 000017755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11507
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: -346.503057840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 2.5275 0.7443 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5641 -43.4769 -44.7410 -4.3259 -5.9859 -2.9104

JOB |

Energies

Energy Value Units
SCF Done: -346.503059923 Eh
Zero-point correction 0.142367 Eh
Thermal correction to Energy 0.151191 Eh
Thermal correction to Enthalpy 0.152135 Eh
Thermal correction to Gibbs Free Energy 0.107863 Eh
Sum of electronic and zero-point Energies -346.360693 Eh
Sum of electronic and thermal Energies -346.351869 Eh
Sum of electronic and thermal Enthalpies -346.350925 Eh
Sum of electronic and thermal Free Energies -346.395197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 -2.6324 -0.0963 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2882 -45.2142 -42.5762 5.9621 5.1042 -2.2219

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