GENERAL INFO

Title: 000081174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 5 O 4
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: -1767.64702066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1344 0.6013 2.7964 11.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8446 -194.4761 -172.0165 -21.2524 -13.5708 0.6652

JOB |

Energies

Energy Value Units
SCF Done: -1767.64702112 Eh
Zero-point correction 0.346436 Eh
Thermal correction to Energy 0.374593 Eh
Thermal correction to Enthalpy 0.375537 Eh
Thermal correction to Gibbs Free Energy 0.281061 Eh
Sum of electronic and zero-point Energies -1767.300586 Eh
Sum of electronic and thermal Energies -1767.272428 Eh
Sum of electronic and thermal Enthalpies -1767.271484 Eh
Sum of electronic and thermal Free Energies -1767.365960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0902 -1.7487 -2.4701 11.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7118 -190.9108 -175.7927 22.0396 3.7016 8.2290

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