GENERAL INFO

Title: 000007302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4538
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: -306.096588892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8573 2.0883 0.4201 5.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1210 -35.8364 -33.4511 2.0800 0.0792 -0.0851

JOB |

Energies

Energy Value Units
SCF Done: -306.096585977 Eh
Zero-point correction 0.095813 Eh
Thermal correction to Energy 0.101132 Eh
Thermal correction to Enthalpy 0.102076 Eh
Thermal correction to Gibbs Free Energy 0.067036 Eh
Sum of electronic and zero-point Energies -306.000773 Eh
Sum of electronic and thermal Energies -305.995454 Eh
Sum of electronic and thermal Enthalpies -305.994510 Eh
Sum of electronic and thermal Free Energies -306.029550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8507 2.0876 0.4943 5.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6434 -35.8874 -33.4645 2.2532 0.2383 -0.1588

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