GENERAL INFO

Title: 000261212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O2
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: -1239.32441224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2892 -0.6511 -0.0218 4.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7191 -122.0654 -104.7697 -1.4392 1.3613 -4.4127

JOB |

Energies

Energy Value Units
SCF Done: -1239.32432868 Eh
Zero-point correction 0.247808 Eh
Thermal correction to Energy 0.263875 Eh
Thermal correction to Enthalpy 0.264819 Eh
Thermal correction to Gibbs Free Energy 0.201263 Eh
Sum of electronic and zero-point Energies -1239.076521 Eh
Sum of electronic and thermal Energies -1239.060454 Eh
Sum of electronic and thermal Enthalpies -1239.059510 Eh
Sum of electronic and thermal Free Energies -1239.123066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2811 -0.6803 0.1590 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0183 -123.1284 -103.6595 0.8523 0.1183 1.0362

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