GENERAL INFO

Title: 000008314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5397
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: -346.555883457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 1.0682 -1.1273 1.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6860 -42.6526 -47.4754 2.1797 0.4357 2.8345

JOB |

Energies

Energy Value Units
SCF Done: -346.555818036 Eh
Zero-point correction 0.143576 Eh
Thermal correction to Energy 0.152183 Eh
Thermal correction to Enthalpy 0.153127 Eh
Thermal correction to Gibbs Free Energy 0.109636 Eh
Sum of electronic and zero-point Energies -346.412242 Eh
Sum of electronic and thermal Energies -346.403635 Eh
Sum of electronic and thermal Enthalpies -346.402691 Eh
Sum of electronic and thermal Free Energies -346.446183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 1.0197 -1.1732 1.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9151 -42.2142 -47.7362 2.3407 0.2577 2.6566

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