GENERAL INFO

Title: 000018199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -190.635543155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4601 0.1120 0.0176 0.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0311 -19.7123 -18.6999 -2.0857 1.4101 -0.3281

JOB |

Energies

Energy Value Units
SCF Done: -190.635542677 Eh
Zero-point correction 0.052281 Eh
Thermal correction to Energy 0.056925 Eh
Thermal correction to Enthalpy 0.057869 Eh
Thermal correction to Gibbs Free Energy 0.026053 Eh
Sum of electronic and zero-point Energies -190.583262 Eh
Sum of electronic and thermal Energies -190.578617 Eh
Sum of electronic and thermal Enthalpies -190.577673 Eh
Sum of electronic and thermal Free Energies -190.609490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 0.1061 0.0504 0.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8929 -19.5777 -19.0034 2.2665 0.1013 0.0188

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