GENERAL INFO

Title: 000035577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 3 N 3 O 1
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: -2047.27441611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6122 -1.0067 -0.1067 2.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6037 -133.8471 -125.9854 -11.9894 -0.3184 0.4446

JOB |

Energies

Energy Value Units
SCF Done: -2047.27434599 Eh
Zero-point correction 0.258757 Eh
Thermal correction to Energy 0.277994 Eh
Thermal correction to Enthalpy 0.278938 Eh
Thermal correction to Gibbs Free Energy 0.207901 Eh
Sum of electronic and zero-point Energies -2047.015589 Eh
Sum of electronic and thermal Energies -2046.996352 Eh
Sum of electronic and thermal Enthalpies -2046.995408 Eh
Sum of electronic and thermal Free Energies -2047.066445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6942 0.7614 0.1068 2.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4095 -130.9873 -125.9845 11.1594 0.1992 0.5194

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