GENERAL INFO

Title: 000145833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 N 3 O 8 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: -2297.02954182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 3.2406 -0.1069 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.6055 -197.0770 -191.5374 0.9363 2.6029 1.8086

JOB |

Energies

Energy Value Units
SCF Done: -2297.02951474 Eh
Zero-point correction 0.297947 Eh
Thermal correction to Energy 0.326318 Eh
Thermal correction to Enthalpy 0.327262 Eh
Thermal correction to Gibbs Free Energy 0.232151 Eh
Sum of electronic and zero-point Energies -2296.731568 Eh
Sum of electronic and thermal Energies -2296.703197 Eh
Sum of electronic and thermal Enthalpies -2296.702252 Eh
Sum of electronic and thermal Free Energies -2296.797364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2086 3.2336 -0.1814 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5481 -198.5551 -191.3234 1.2590 3.4009 -1.1665

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