GENERAL INFO

Title: 000085763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -422.853262258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 1.5328 0.4111 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0424 -50.7971 -43.5553 -3.6076 9.2148 -1.2119

JOB |

Energies

Energy Value Units
SCF Done: -422.853256139 Eh
Zero-point correction 0.170459 Eh
Thermal correction to Energy 0.180726 Eh
Thermal correction to Enthalpy 0.181671 Eh
Thermal correction to Gibbs Free Energy 0.134482 Eh
Sum of electronic and zero-point Energies -422.682797 Eh
Sum of electronic and thermal Energies -422.672530 Eh
Sum of electronic and thermal Enthalpies -422.671586 Eh
Sum of electronic and thermal Free Energies -422.718775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 -1.4956 0.5284 1.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4927 -50.6673 -44.2028 -4.4374 -9.7275 1.4870

Report data Creative Commons License
This HTML file Creative Commons License