GENERAL INFO

Title: 000059766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 2 P 1
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: -726.296207536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -2.2736 -1.8892 3.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5892 -69.4941 -58.8129 0.8593 -2.4141 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -726.296189878 Eh
Zero-point correction 0.157011 Eh
Thermal correction to Energy 0.169228 Eh
Thermal correction to Enthalpy 0.170172 Eh
Thermal correction to Gibbs Free Energy 0.117003 Eh
Sum of electronic and zero-point Energies -726.139179 Eh
Sum of electronic and thermal Energies -726.126962 Eh
Sum of electronic and thermal Enthalpies -726.126017 Eh
Sum of electronic and thermal Free Energies -726.179187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 -1.8340 2.3214 3.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6743 -67.2815 -60.8508 -1.3968 -2.2028 5.7164

Report data Creative Commons License
This HTML file Creative Commons License