GENERAL INFO

Title: 000141827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73069
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: -304.850419050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 4.2886 -0.0015 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4995 -36.2904 -31.6300 -0.0024 0.0003 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -304.850419051 Eh
Zero-point correction 0.069947 Eh
Thermal correction to Energy 0.075534 Eh
Thermal correction to Enthalpy 0.076479 Eh
Thermal correction to Gibbs Free Energy 0.040513 Eh
Sum of electronic and zero-point Energies -304.780472 Eh
Sum of electronic and thermal Energies -304.774885 Eh
Sum of electronic and thermal Enthalpies -304.773941 Eh
Sum of electronic and thermal Free Energies -304.809906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2886 -0.0007 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4995 -36.8633 -31.6300 0.0000 -0.0004 0.0005

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