GENERAL INFO

Title: 000259616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O
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: -1126.14329677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9894 -6.4612 1.5226 7.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5241 -98.4411 -105.9342 18.2474 -4.1174 0.7672

JOB |

Energies

Energy Value Units
SCF Done: -1126.14327930 Eh
Zero-point correction 0.235282 Eh
Thermal correction to Energy 0.252253 Eh
Thermal correction to Enthalpy 0.253197 Eh
Thermal correction to Gibbs Free Energy 0.186823 Eh
Sum of electronic and zero-point Energies -1125.907997 Eh
Sum of electronic and thermal Energies -1125.891027 Eh
Sum of electronic and thermal Enthalpies -1125.890082 Eh
Sum of electronic and thermal Free Energies -1125.956456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2036 6.4595 0.7676 7.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8382 -99.3456 -105.7271 20.3584 2.3232 -1.6512

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