GENERAL INFO

Title: 000137837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70686
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: -346.481844805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 3.0990 0.5067 3.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8885 -44.1079 -40.1368 -1.7452 0.2406 -0.3912

JOB |

Energies

Energy Value Units
SCF Done: -346.481796332 Eh
Zero-point correction 0.143917 Eh
Thermal correction to Energy 0.151908 Eh
Thermal correction to Enthalpy 0.152853 Eh
Thermal correction to Gibbs Free Energy 0.111632 Eh
Sum of electronic and zero-point Energies -346.337880 Eh
Sum of electronic and thermal Energies -346.329888 Eh
Sum of electronic and thermal Enthalpies -346.328944 Eh
Sum of electronic and thermal Free Energies -346.370164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 2.9306 0.9831 3.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9399 -44.2315 -40.3646 -1.8018 0.2284 -0.9968

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