GENERAL INFO

Title: 000089378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58090
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: -421.637511642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 1.1712 -1.0276 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8231 -48.1302 -49.6143 -3.2629 0.7507 6.2858

JOB |

Energies

Energy Value Units
SCF Done: -421.637524320 Eh
Zero-point correction 0.150067 Eh
Thermal correction to Energy 0.158261 Eh
Thermal correction to Enthalpy 0.159205 Eh
Thermal correction to Gibbs Free Energy 0.117383 Eh
Sum of electronic and zero-point Energies -421.487457 Eh
Sum of electronic and thermal Energies -421.479264 Eh
Sum of electronic and thermal Enthalpies -421.478319 Eh
Sum of electronic and thermal Free Energies -421.520142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 1.1002 1.1150 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7336 -47.3699 -50.5465 3.1433 0.8871 -6.1584

Report data Creative Commons License
This HTML file Creative Commons License