GENERAL INFO

Title: 000164758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100419
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: -306.068303215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1084 4.2432 0.8075 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8618 -34.6916 -36.7834 0.0861 0.0017 0.1349

JOB |

Energies

Energy Value Units
SCF Done: -306.068312832 Eh
Zero-point correction 0.092144 Eh
Thermal correction to Energy 0.099064 Eh
Thermal correction to Enthalpy 0.100008 Eh
Thermal correction to Gibbs Free Energy 0.061191 Eh
Sum of electronic and zero-point Energies -305.976169 Eh
Sum of electronic and thermal Energies -305.969249 Eh
Sum of electronic and thermal Enthalpies -305.968305 Eh
Sum of electronic and thermal Free Energies -306.007122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0749 -4.3279 0.0006 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8711 -35.0780 -36.7629 0.0087 -0.0054 -0.0119

Report data Creative Commons License
This HTML file Creative Commons License