GENERAL INFO

Title: 000225094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134885
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: -1239.34030853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4734 1.1170 -1.4538 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2436 -120.8096 -115.8108 -11.8321 0.1076 4.0856

JOB |

Energies

Energy Value Units
SCF Done: -1239.34035988 Eh
Zero-point correction 0.247966 Eh
Thermal correction to Energy 0.265193 Eh
Thermal correction to Enthalpy 0.266137 Eh
Thermal correction to Gibbs Free Energy 0.199436 Eh
Sum of electronic and zero-point Energies -1239.092394 Eh
Sum of electronic and thermal Energies -1239.075167 Eh
Sum of electronic and thermal Enthalpies -1239.074223 Eh
Sum of electronic and thermal Free Energies -1239.140924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6629 0.3515 1.0607 5.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0425 -124.2970 -114.7937 11.3009 -0.3503 -3.7999

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