GENERAL INFO

Title: 000138374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 1
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: -229.655247161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5312 -1.5426 -0.0029 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1367 -26.7123 -28.7617 -3.9332 -0.0054 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -229.655247921 Eh
Zero-point correction 0.064360 Eh
Thermal correction to Energy 0.069721 Eh
Thermal correction to Enthalpy 0.070665 Eh
Thermal correction to Gibbs Free Energy 0.035921 Eh
Sum of electronic and zero-point Energies -229.590888 Eh
Sum of electronic and thermal Energies -229.585527 Eh
Sum of electronic and thermal Enthalpies -229.584583 Eh
Sum of electronic and thermal Free Energies -229.619326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4713 1.7087 0.0004 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2850 -26.8522 -28.7617 -4.0368 0.0008 0.0000

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