GENERAL INFO

Title: 000020567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 3
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: -383.585549893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1839 1.3107 -0.3948 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6438 -41.6603 -42.5660 6.7596 4.8937 2.0973

JOB |

Energies

Energy Value Units
SCF Done: -383.585552286 Eh
Zero-point correction 0.142545 Eh
Thermal correction to Energy 0.151426 Eh
Thermal correction to Enthalpy 0.152370 Eh
Thermal correction to Gibbs Free Energy 0.107833 Eh
Sum of electronic and zero-point Energies -383.443007 Eh
Sum of electronic and thermal Energies -383.434126 Eh
Sum of electronic and thermal Enthalpies -383.433182 Eh
Sum of electronic and thermal Free Energies -383.477720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1185 -1.3387 0.4820 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6299 -42.0868 -43.1252 -7.4581 -4.4468 1.5481

Report data Creative Commons License
This HTML file Creative Commons License