GENERAL INFO

Title: 000095652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60755
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: -381.232040100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4054 -1.8433 3.1961 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5465 -36.2296 -40.0461 1.7030 -0.2510 1.3259

JOB |

Energies

Energy Value Units
SCF Done: -381.232035778 Eh
Zero-point correction 0.099073 Eh
Thermal correction to Energy 0.105544 Eh
Thermal correction to Enthalpy 0.106489 Eh
Thermal correction to Gibbs Free Energy 0.068574 Eh
Sum of electronic and zero-point Energies -381.132963 Eh
Sum of electronic and thermal Energies -381.126491 Eh
Sum of electronic and thermal Enthalpies -381.125547 Eh
Sum of electronic and thermal Free Energies -381.163462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4105 -1.6933 3.2712 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0052 -36.3535 -40.2088 1.9536 0.2180 1.3468

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