GENERAL INFO

Title: 000138199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70379
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: -306.038507442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.8118 1.1550 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3602 -34.2337 -36.6582 4.9331 -1.4034 0.5089

JOB |

Energies

Energy Value Units
SCF Done: -306.038510680 Eh
Zero-point correction 0.094152 Eh
Thermal correction to Energy 0.099751 Eh
Thermal correction to Enthalpy 0.100695 Eh
Thermal correction to Gibbs Free Energy 0.065078 Eh
Sum of electronic and zero-point Energies -305.944359 Eh
Sum of electronic and thermal Energies -305.938760 Eh
Sum of electronic and thermal Enthalpies -305.937816 Eh
Sum of electronic and thermal Free Energies -305.973433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 0.8404 1.1373 1.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7617 -34.8334 -36.6290 4.9590 -1.4460 0.5550

Report data Creative Commons License
This HTML file Creative Commons License