GENERAL INFO

Title: 000170267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -379.960357225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 2.3117 -0.6378 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0014 -39.9608 -41.3813 -2.5272 -3.9924 0.9611

JOB |

Energies

Energy Value Units
SCF Done: -379.960350770 Eh
Zero-point correction 0.072506 Eh
Thermal correction to Energy 0.080032 Eh
Thermal correction to Enthalpy 0.080976 Eh
Thermal correction to Gibbs Free Energy 0.040518 Eh
Sum of electronic and zero-point Energies -379.887845 Eh
Sum of electronic and thermal Energies -379.880319 Eh
Sum of electronic and thermal Enthalpies -379.879375 Eh
Sum of electronic and thermal Free Energies -379.919833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3421 -2.3510 0.3296 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2766 -40.3790 -41.4069 0.9627 4.0977 0.2014

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