GENERAL INFO

Title: 000202773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -920.202581638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7067 2.4251 -4.0803 6.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5414 -89.9022 -89.6484 -3.5048 13.0500 6.4228

JOB |

Energies

Energy Value Units
SCF Done: -920.202466194 Eh
Zero-point correction 0.255757 Eh
Thermal correction to Energy 0.271130 Eh
Thermal correction to Enthalpy 0.272074 Eh
Thermal correction to Gibbs Free Energy 0.212464 Eh
Sum of electronic and zero-point Energies -919.946709 Eh
Sum of electronic and thermal Energies -919.931336 Eh
Sum of electronic and thermal Enthalpies -919.930392 Eh
Sum of electronic and thermal Free Energies -919.990002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5601 -2.3944 -3.1203 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0957 -86.2089 -91.3143 10.6257 5.0970 -0.3029

Report data Creative Commons License
This HTML file Creative Commons License