GENERAL INFO

Title: 000013536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -304.811466317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 -1.7392 0.0002 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6081 -40.6395 -34.3222 -0.1042 0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -304.811466384 Eh
Zero-point correction 0.068440 Eh
Thermal correction to Energy 0.075142 Eh
Thermal correction to Enthalpy 0.076087 Eh
Thermal correction to Gibbs Free Energy 0.037885 Eh
Sum of electronic and zero-point Energies -304.743027 Eh
Sum of electronic and thermal Energies -304.736324 Eh
Sum of electronic and thermal Enthalpies -304.735380 Eh
Sum of electronic and thermal Free Energies -304.773581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2686 -1.7387 -0.0002 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6975 -40.7065 -34.3222 0.4320 0.0016 -0.0002

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