GENERAL INFO

Title: 000269593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163546
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: -1500.96919943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8704 -1.1357 -0.6943 3.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2914 -126.0288 -145.0198 28.3083 -3.9601 -6.7318

JOB |

Energies

Energy Value Units
SCF Done: -1500.96921903 Eh
Zero-point correction 0.281022 Eh
Thermal correction to Energy 0.302199 Eh
Thermal correction to Enthalpy 0.303143 Eh
Thermal correction to Gibbs Free Energy 0.227157 Eh
Sum of electronic and zero-point Energies -1500.688197 Eh
Sum of electronic and thermal Energies -1500.667020 Eh
Sum of electronic and thermal Enthalpies -1500.666076 Eh
Sum of electronic and thermal Free Energies -1500.742062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9449 -0.8523 0.7805 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5489 -121.5312 -146.2286 -26.8955 -0.6408 4.6454

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