GENERAL INFO

Title: 000265052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166947
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: -1739.57541947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3047 -0.6814 -4.1745 6.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5735 -143.7483 -149.7486 1.4615 -5.5685 5.5712

JOB |

Energies

Energy Value Units
SCF Done: -1739.57533971 Eh
Zero-point correction 0.325103 Eh
Thermal correction to Energy 0.348509 Eh
Thermal correction to Enthalpy 0.349453 Eh
Thermal correction to Gibbs Free Energy 0.268772 Eh
Sum of electronic and zero-point Energies -1739.250237 Eh
Sum of electronic and thermal Energies -1739.226830 Eh
Sum of electronic and thermal Enthalpies -1739.225886 Eh
Sum of electronic and thermal Free Energies -1739.306568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3879 3.2717 2.5431 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4924 -141.2256 -152.3016 2.9831 5.0457 -2.8383

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