GENERAL INFO

Title: 000057610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 4 O 3
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: -1637.38832822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0102 1.3115 2.8362 10.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3091 -173.5238 -174.0838 -1.6847 -9.5877 -8.8196

JOB |

Energies

Energy Value Units
SCF Done: -1637.38827296 Eh
Zero-point correction 0.331730 Eh
Thermal correction to Energy 0.355782 Eh
Thermal correction to Enthalpy 0.356726 Eh
Thermal correction to Gibbs Free Energy 0.272953 Eh
Sum of electronic and zero-point Energies -1637.056543 Eh
Sum of electronic and thermal Energies -1637.032491 Eh
Sum of electronic and thermal Enthalpies -1637.031547 Eh
Sum of electronic and thermal Free Energies -1637.115320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8752 1.8531 -3.0042 10.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5134 -175.8248 -173.4172 1.7813 -7.1866 9.7244

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