GENERAL INFO

Title: 000069393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.838137805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0184 1.9134 0.0002 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5697 -30.9794 -31.1667 2.7545 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -230.838136900 Eh
Zero-point correction 0.086329 Eh
Thermal correction to Energy 0.092623 Eh
Thermal correction to Enthalpy 0.093567 Eh
Thermal correction to Gibbs Free Energy 0.057012 Eh
Sum of electronic and zero-point Energies -230.751808 Eh
Sum of electronic and thermal Energies -230.745514 Eh
Sum of electronic and thermal Enthalpies -230.744570 Eh
Sum of electronic and thermal Free Energies -230.781125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 1.8972 0.0002 2.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9013 -31.1387 -31.1667 2.2087 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License