GENERAL INFO

Title: 000270095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11O2P
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: -992.753824617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5746 -3.6275 -0.1900 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7759 -101.0080 -101.4559 -10.1264 -4.7732 -1.5812

JOB |

Energies

Energy Value Units
SCF Done: -992.753837471 Eh
Zero-point correction 0.203926 Eh
Thermal correction to Energy 0.217373 Eh
Thermal correction to Enthalpy 0.218317 Eh
Thermal correction to Gibbs Free Energy 0.164296 Eh
Sum of electronic and zero-point Energies -992.549911 Eh
Sum of electronic and thermal Energies -992.536465 Eh
Sum of electronic and thermal Enthalpies -992.535520 Eh
Sum of electronic and thermal Free Energies -992.589542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9642 3.4276 0.2568 3.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8672 -97.0638 -101.5382 10.3739 5.0994 -1.0391

Report data Creative Commons License
This HTML file Creative Commons License