GENERAL INFO

Title: 000096889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1201.26817760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3423 0.8042 -0.8847 3.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8719 -107.0484 -111.2323 -1.0092 -0.4517 9.1757

JOB |

Energies

Energy Value Units
SCF Done: -1201.26815499 Eh
Zero-point correction 0.239266 Eh
Thermal correction to Energy 0.256935 Eh
Thermal correction to Enthalpy 0.257879 Eh
Thermal correction to Gibbs Free Energy 0.191100 Eh
Sum of electronic and zero-point Energies -1201.028889 Eh
Sum of electronic and thermal Energies -1201.011220 Eh
Sum of electronic and thermal Enthalpies -1201.010276 Eh
Sum of electronic and thermal Free Energies -1201.077055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4215 0.4646 0.8241 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3252 -107.9246 -110.4728 2.1118 -0.8687 -9.1235

Report data Creative Commons License
This HTML file Creative Commons License