GENERAL INFO

Title: 000212265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O2
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: -1500.91007238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7006 7.1179 -0.5916 7.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9166 -134.7215 -143.4730 26.8639 5.8539 5.4653

JOB |

Energies

Energy Value Units
SCF Done: -1500.91006277 Eh
Zero-point correction 0.280042 Eh
Thermal correction to Energy 0.300520 Eh
Thermal correction to Enthalpy 0.301465 Eh
Thermal correction to Gibbs Free Energy 0.226810 Eh
Sum of electronic and zero-point Energies -1500.630021 Eh
Sum of electronic and thermal Energies -1500.609542 Eh
Sum of electronic and thermal Enthalpies -1500.608598 Eh
Sum of electronic and thermal Free Energies -1500.683253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5224 6.0925 1.4087 7.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3657 -154.6737 -144.9261 -18.4179 2.5371 1.3521

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