GENERAL INFO

Title: 000136875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69239
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: -229.666716691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2584 1.5851 0.0225 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9331 -28.7953 -28.8285 4.8911 -0.0855 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -229.666717130 Eh
Zero-point correction 0.064040 Eh
Thermal correction to Energy 0.070168 Eh
Thermal correction to Enthalpy 0.071112 Eh
Thermal correction to Gibbs Free Energy 0.034111 Eh
Sum of electronic and zero-point Energies -229.602677 Eh
Sum of electronic and thermal Energies -229.596549 Eh
Sum of electronic and thermal Enthalpies -229.595605 Eh
Sum of electronic and thermal Free Energies -229.632606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2303 1.6585 0.0309 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2110 -28.9347 -28.8283 4.9231 -0.0805 -0.0040

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