GENERAL INFO

Title: 000063776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 5 O 2
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: -2075.68734369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 0.5288 1.1713 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8637 -168.9098 -184.0444 -16.8483 -2.2084 -0.3271

JOB |

Energies

Energy Value Units
SCF Done: -2075.68732384 Eh
Zero-point correction 0.309296 Eh
Thermal correction to Energy 0.334335 Eh
Thermal correction to Enthalpy 0.335279 Eh
Thermal correction to Gibbs Free Energy 0.250016 Eh
Sum of electronic and zero-point Energies -2075.378028 Eh
Sum of electronic and thermal Energies -2075.352989 Eh
Sum of electronic and thermal Enthalpies -2075.352045 Eh
Sum of electronic and thermal Free Energies -2075.437308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 1.2006 -0.8106 3.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0843 -170.5053 -180.5190 16.5598 5.0360 6.7094

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