GENERAL INFO

Title: 000253511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClO3P
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: -1761.50313437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 -1.1378 -1.4218 1.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1826 -147.8732 -162.3708 -1.1720 -9.9097 -6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1761.50307999 Eh
Zero-point correction 0.347121 Eh
Thermal correction to Energy 0.368690 Eh
Thermal correction to Enthalpy 0.369634 Eh
Thermal correction to Gibbs Free Energy 0.294229 Eh
Sum of electronic and zero-point Energies -1761.155958 Eh
Sum of electronic and thermal Energies -1761.134390 Eh
Sum of electronic and thermal Enthalpies -1761.133446 Eh
Sum of electronic and thermal Free Energies -1761.208851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 1.0056 -1.3999 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3858 -146.9761 -160.8693 -1.7658 12.8963 4.9488

Report data Creative Commons License
This HTML file Creative Commons License