GENERAL INFO

Title: 000179383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110131
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: -304.852719201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 -2.6871 0.0010 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7361 -31.4098 -37.6626 -6.8225 0.0023 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -304.852716828 Eh
Zero-point correction 0.071401 Eh
Thermal correction to Energy 0.076619 Eh
Thermal correction to Enthalpy 0.077563 Eh
Thermal correction to Gibbs Free Energy 0.043014 Eh
Sum of electronic and zero-point Energies -304.781316 Eh
Sum of electronic and thermal Energies -304.776098 Eh
Sum of electronic and thermal Enthalpies -304.775154 Eh
Sum of electronic and thermal Free Energies -304.809703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 2.7025 0.0010 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8015 -32.3640 -37.6624 -6.4238 -0.0022 0.0001

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