GENERAL INFO

Title: 000092530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59914
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: -421.662295502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 1.5039 0.7318 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5155 -43.4880 -48.8426 3.8192 0.9170 -3.9904

JOB |

Energies

Energy Value Units
SCF Done: -421.662260109 Eh
Zero-point correction 0.148994 Eh
Thermal correction to Energy 0.157912 Eh
Thermal correction to Enthalpy 0.158856 Eh
Thermal correction to Gibbs Free Energy 0.115172 Eh
Sum of electronic and zero-point Energies -421.513266 Eh
Sum of electronic and thermal Energies -421.504348 Eh
Sum of electronic and thermal Enthalpies -421.503404 Eh
Sum of electronic and thermal Free Energies -421.547088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5923 1.6736 0.8867 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3830 -42.5892 -49.0377 2.7169 1.2701 -3.5049

Report data Creative Commons License
This HTML file Creative Commons License