GENERAL INFO

Title: 000052671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 3 O 2
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: -1278.47585972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4782 -0.5822 -1.4590 9.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3737 -114.4481 -122.1098 -9.9495 -6.8648 -0.2006

JOB |

Energies

Energy Value Units
SCF Done: -1278.47584480 Eh
Zero-point correction 0.275758 Eh
Thermal correction to Energy 0.293398 Eh
Thermal correction to Enthalpy 0.294343 Eh
Thermal correction to Gibbs Free Energy 0.228142 Eh
Sum of electronic and zero-point Energies -1278.200086 Eh
Sum of electronic and thermal Energies -1278.182446 Eh
Sum of electronic and thermal Enthalpies -1278.181502 Eh
Sum of electronic and thermal Free Energies -1278.247703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4237 -1.8306 -0.3700 9.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9822 -118.7958 -119.4170 -13.4824 1.8948 -2.7850

Report data Creative Commons License
This HTML file Creative Commons License