GENERAL INFO

Title: 000081326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50038
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: -345.327262361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 1.2925 -0.6449 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2541 -45.7923 -42.3552 2.2483 -0.6197 2.2737

JOB |

Energies

Energy Value Units
SCF Done: -345.327276223 Eh
Zero-point correction 0.121329 Eh
Thermal correction to Energy 0.128704 Eh
Thermal correction to Enthalpy 0.129648 Eh
Thermal correction to Gibbs Free Energy 0.089961 Eh
Sum of electronic and zero-point Energies -345.205947 Eh
Sum of electronic and thermal Energies -345.198572 Eh
Sum of electronic and thermal Enthalpies -345.197628 Eh
Sum of electronic and thermal Free Energies -345.237315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 1.5104 0.0049 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9972 -47.0862 -41.2602 -1.5503 -0.0115 -0.0072

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