GENERAL INFO

Title: 000011584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -345.322044483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4995 -0.7646 -1.4902 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5759 -42.1697 -44.5815 2.8474 1.9595 -3.7109

JOB |

Energies

Energy Value Units
SCF Done: -345.322062194 Eh
Zero-point correction 0.119855 Eh
Thermal correction to Energy 0.128324 Eh
Thermal correction to Enthalpy 0.129268 Eh
Thermal correction to Gibbs Free Energy 0.084985 Eh
Sum of electronic and zero-point Energies -345.202207 Eh
Sum of electronic and thermal Energies -345.193738 Eh
Sum of electronic and thermal Enthalpies -345.192794 Eh
Sum of electronic and thermal Free Energies -345.237077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 -1.6712 0.0651 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2684 -47.1518 -39.7997 -3.0158 -0.8812 -1.1691

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