GENERAL INFO

Title: 000263590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClNO3P
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: -1739.57632750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 -0.7856 2.3716 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1984 -148.5024 -153.2878 3.8209 7.0192 -0.2335

JOB |

Energies

Energy Value Units
SCF Done: -1739.57620992 Eh
Zero-point correction 0.325288 Eh
Thermal correction to Energy 0.348622 Eh
Thermal correction to Enthalpy 0.349566 Eh
Thermal correction to Gibbs Free Energy 0.269724 Eh
Sum of electronic and zero-point Energies -1739.250921 Eh
Sum of electronic and thermal Energies -1739.227588 Eh
Sum of electronic and thermal Enthalpies -1739.226644 Eh
Sum of electronic and thermal Free Energies -1739.306486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 0.8325 2.3491 2.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8851 -150.8959 -151.3329 6.8563 2.0934 -3.0301

Report data Creative Commons License
This HTML file Creative Commons License