GENERAL INFO

Title: 000108248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -842.642038235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1222 5.3097 -0.1649 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7811 -93.8100 -83.8974 -8.6456 -0.4475 2.3342

JOB |

Energies

Energy Value Units
SCF Done: -842.642029883 Eh
Zero-point correction 0.208823 Eh
Thermal correction to Energy 0.221387 Eh
Thermal correction to Enthalpy 0.222331 Eh
Thermal correction to Gibbs Free Energy 0.168797 Eh
Sum of electronic and zero-point Energies -842.433207 Eh
Sum of electronic and thermal Energies -842.420643 Eh
Sum of electronic and thermal Enthalpies -842.419699 Eh
Sum of electronic and thermal Free Energies -842.473232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9856 -5.2154 0.2610 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3686 -95.9172 -83.7251 -2.8546 0.7807 -0.3625

Report data Creative Commons License
This HTML file Creative Commons License