GENERAL INFO

Title: 000279489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O2P
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: -993.937716340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6143 2.9145 1.8003 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4329 -99.2857 -100.2668 0.3082 -3.7337 -4.7288

JOB |

Energies

Energy Value Units
SCF Done: -993.937635664 Eh
Zero-point correction 0.224436 Eh
Thermal correction to Energy 0.239548 Eh
Thermal correction to Enthalpy 0.240492 Eh
Thermal correction to Gibbs Free Energy 0.179722 Eh
Sum of electronic and zero-point Energies -993.713200 Eh
Sum of electronic and thermal Energies -993.698088 Eh
Sum of electronic and thermal Enthalpies -993.697144 Eh
Sum of electronic and thermal Free Energies -993.757914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4103 -2.8908 -1.9988 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2891 -97.4390 -101.2669 0.1423 3.8010 -3.9198

Report data Creative Commons License
This HTML file Creative Commons License