GENERAL INFO

Title: 000081958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52587
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: -381.163315721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.2603 0.0003 7.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9652 -43.4581 -39.1561 0.0001 -0.0303 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -381.163315721 Eh
Zero-point correction 0.094235 Eh
Thermal correction to Energy 0.102224 Eh
Thermal correction to Enthalpy 0.103168 Eh
Thermal correction to Gibbs Free Energy 0.060589 Eh
Sum of electronic and zero-point Energies -381.069081 Eh
Sum of electronic and thermal Energies -381.061092 Eh
Sum of electronic and thermal Enthalpies -381.060147 Eh
Sum of electronic and thermal Free Energies -381.102727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 7.2603 0.0000 7.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9652 -44.0698 -39.1561 0.0000 0.0307 0.0001

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