GENERAL INFO

Title: 000000650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -306.068849757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.3502 -0.0010 5.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5571 -39.2268 -33.7355 0.0002 0.0003 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -306.068849755 Eh
Zero-point correction 0.090762 Eh
Thermal correction to Energy 0.097157 Eh
Thermal correction to Enthalpy 0.098101 Eh
Thermal correction to Gibbs Free Energy 0.060406 Eh
Sum of electronic and zero-point Energies -305.978087 Eh
Sum of electronic and thermal Energies -305.971693 Eh
Sum of electronic and thermal Enthalpies -305.970749 Eh
Sum of electronic and thermal Free Energies -306.008444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3502 -0.0010 5.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5571 -40.1262 -33.7355 0.0002 -0.0003 0.0024

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