GENERAL INFO

Title: 000007834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -232.089099535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -1.7154 0.2224 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6381 -31.5080 -29.7358 -4.3718 0.1674 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -232.089106986 Eh
Zero-point correction 0.111416 Eh
Thermal correction to Energy 0.117293 Eh
Thermal correction to Enthalpy 0.118237 Eh
Thermal correction to Gibbs Free Energy 0.082439 Eh
Sum of electronic and zero-point Energies -231.977691 Eh
Sum of electronic and thermal Energies -231.971814 Eh
Sum of electronic and thermal Enthalpies -231.970870 Eh
Sum of electronic and thermal Free Energies -232.006668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 1.7108 0.2970 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8833 -31.5676 -29.7841 -4.5241 -0.4072 -0.6153

Report data Creative Commons License
This HTML file Creative Commons License