GENERAL INFO

Title: 000141753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 O 2
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: -303.626823424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -4.7844 0.0006 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6908 -32.6675 -32.8202 0.0007 0.0035 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -303.626823429 Eh
Zero-point correction 0.047462 Eh
Thermal correction to Energy 0.052462 Eh
Thermal correction to Enthalpy 0.053406 Eh
Thermal correction to Gibbs Free Energy 0.019038 Eh
Sum of electronic and zero-point Energies -303.579362 Eh
Sum of electronic and thermal Energies -303.574362 Eh
Sum of electronic and thermal Enthalpies -303.573417 Eh
Sum of electronic and thermal Free Energies -303.607785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7844 0.0006 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6908 -32.6335 -32.8202 0.0000 -0.0035 -0.0005

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