GENERAL INFO

Title: 000193090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3
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: -381.199025325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 -0.3257 -1.0306 1.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8537 -44.7465 -39.5412 5.7999 5.0244 -0.8499

JOB |

Energies

Energy Value Units
SCF Done: -381.199020287 Eh
Zero-point correction 0.096235 Eh
Thermal correction to Energy 0.103957 Eh
Thermal correction to Enthalpy 0.104902 Eh
Thermal correction to Gibbs Free Energy 0.063303 Eh
Sum of electronic and zero-point Energies -381.102786 Eh
Sum of electronic and thermal Energies -381.095063 Eh
Sum of electronic and thermal Enthalpies -381.094119 Eh
Sum of electronic and thermal Free Energies -381.135717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1248 -0.4202 0.9153 1.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5000 -41.3641 -39.8655 -5.3971 2.6432 -1.2823

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