GENERAL INFO

Title: 000128019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 1 O 5 P 1
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: -1850.62779830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6180 0.1702 2.2059 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3254 -152.4098 -152.5477 10.4607 0.5955 5.7912

JOB |

Energies

Energy Value Units
SCF Done: -1850.62779844 Eh
Zero-point correction 0.304373 Eh
Thermal correction to Energy 0.328697 Eh
Thermal correction to Enthalpy 0.329641 Eh
Thermal correction to Gibbs Free Energy 0.249110 Eh
Sum of electronic and zero-point Energies -1850.323425 Eh
Sum of electronic and thermal Energies -1850.299101 Eh
Sum of electronic and thermal Enthalpies -1850.298157 Eh
Sum of electronic and thermal Free Energies -1850.378688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6416 -0.9047 -1.9773 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8148 -151.1122 -149.6622 -10.4093 0.9584 -6.2727

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