GENERAL INFO

Title: 000011266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -382.440728235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -2.4324 0.2043 2.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1724 -44.1328 -42.4629 2.3377 2.0526 0.2443

JOB |

Energies

Energy Value Units
SCF Done: -382.440722042 Eh
Zero-point correction 0.119604 Eh
Thermal correction to Energy 0.127835 Eh
Thermal correction to Enthalpy 0.128780 Eh
Thermal correction to Gibbs Free Energy 0.086735 Eh
Sum of electronic and zero-point Energies -382.321118 Eh
Sum of electronic and thermal Energies -382.312887 Eh
Sum of electronic and thermal Enthalpies -382.311942 Eh
Sum of electronic and thermal Free Energies -382.353987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 -2.3822 0.4799 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9982 -44.2201 -42.5595 2.7223 1.7830 0.5665

Report data Creative Commons License
This HTML file Creative Commons License