GENERAL INFO

Title: 000007766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -421.689282679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2015 -0.0008 0.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9759 -55.1975 -46.8662 0.0001 0.0000 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -421.689282679 Eh
Zero-point correction 0.147552 Eh
Thermal correction to Energy 0.157516 Eh
Thermal correction to Enthalpy 0.158460 Eh
Thermal correction to Gibbs Free Energy 0.110746 Eh
Sum of electronic and zero-point Energies -421.541730 Eh
Sum of electronic and thermal Energies -421.531766 Eh
Sum of electronic and thermal Enthalpies -421.530822 Eh
Sum of electronic and thermal Free Energies -421.578537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2015 0.0008 0.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9759 -55.2086 -46.8662 0.0000 0.0000 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License