GENERAL INFO

Title: 000007749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4130
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: -346.549438729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 -1.6211 -0.0038 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5518 -47.4584 -41.7491 4.4188 0.0150 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -346.549439344 Eh
Zero-point correction 0.143120 Eh
Thermal correction to Energy 0.151190 Eh
Thermal correction to Enthalpy 0.152134 Eh
Thermal correction to Gibbs Free Energy 0.110381 Eh
Sum of electronic and zero-point Energies -346.406319 Eh
Sum of electronic and thermal Energies -346.398249 Eh
Sum of electronic and thermal Enthalpies -346.397305 Eh
Sum of electronic and thermal Free Energies -346.439058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0103 -1.6272 -0.0029 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5479 -47.5778 -41.7491 4.4130 0.0136 0.0117

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