GENERAL INFO

Title: 000084919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 1 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: -651.178829909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4555 -1.5068 3.6088 5.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8559 -53.0058 -60.4906 -2.6119 9.4166 1.9280

JOB |

Energies

Energy Value Units
SCF Done: -651.178814210 Eh
Zero-point correction 0.156157 Eh
Thermal correction to Energy 0.165918 Eh
Thermal correction to Enthalpy 0.166862 Eh
Thermal correction to Gibbs Free Energy 0.121428 Eh
Sum of electronic and zero-point Energies -651.022657 Eh
Sum of electronic and thermal Energies -651.012896 Eh
Sum of electronic and thermal Enthalpies -651.011952 Eh
Sum of electronic and thermal Free Energies -651.057386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3058 1.3944 3.8292 5.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9274 -52.8660 -61.6111 -2.1072 -9.0895 -1.8238

Report data Creative Commons License
This HTML file Creative Commons License