GENERAL INFO

Title: 000188975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117390
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: -381.214947070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9948 -3.0552 1.0913 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1691 -45.9727 -42.2473 3.7290 -2.0337 1.0453

JOB |

Energies

Energy Value Units
SCF Done: -381.214943697 Eh
Zero-point correction 0.096113 Eh
Thermal correction to Energy 0.103168 Eh
Thermal correction to Enthalpy 0.104112 Eh
Thermal correction to Gibbs Free Energy 0.064657 Eh
Sum of electronic and zero-point Energies -381.118830 Eh
Sum of electronic and thermal Energies -381.111776 Eh
Sum of electronic and thermal Enthalpies -381.110831 Eh
Sum of electronic and thermal Free Energies -381.150287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9010 -3.3002 -0.0065 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6649 -45.9838 -42.0270 -4.5246 -0.0494 0.0007

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