GENERAL INFO

Title: 000246658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN3O2
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: -1277.41247916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3937 -4.0689 1.2913 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0805 -114.1468 -121.6830 0.3340 -2.7096 4.2575

JOB |

Energies

Energy Value Units
SCF Done: -1277.41243217 Eh
Zero-point correction 0.252167 Eh
Thermal correction to Energy 0.269956 Eh
Thermal correction to Enthalpy 0.270900 Eh
Thermal correction to Gibbs Free Energy 0.204618 Eh
Sum of electronic and zero-point Energies -1277.160265 Eh
Sum of electronic and thermal Energies -1277.142476 Eh
Sum of electronic and thermal Enthalpies -1277.141532 Eh
Sum of electronic and thermal Free Energies -1277.207814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5812 4.1074 0.6512 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7726 -118.2517 -117.7590 -2.1075 1.6375 4.9661

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