GENERAL INFO

Title: 000144878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79729
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: -229.672232065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0637 0.6200 0.0003 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6600 -28.4328 -28.9227 -0.2031 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -229.672236019 Eh
Zero-point correction 0.064235 Eh
Thermal correction to Energy 0.070137 Eh
Thermal correction to Enthalpy 0.071081 Eh
Thermal correction to Gibbs Free Energy 0.035142 Eh
Sum of electronic and zero-point Energies -229.608001 Eh
Sum of electronic and thermal Energies -229.602099 Eh
Sum of electronic and thermal Enthalpies -229.601155 Eh
Sum of electronic and thermal Free Energies -229.637094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0202 0.8582 0.0001 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2965 -28.3752 -28.9227 0.1018 0.0003 -0.0002

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