GENERAL INFO

Title: 000033678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 3 N 1 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: -1975.95582489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5800 -5.6092 1.1946 5.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2361 -132.2941 -113.4426 1.2042 -13.1634 7.7133

JOB |

Energies

Energy Value Units
SCF Done: -1975.95571461 Eh
Zero-point correction 0.258180 Eh
Thermal correction to Energy 0.277031 Eh
Thermal correction to Enthalpy 0.277975 Eh
Thermal correction to Gibbs Free Energy 0.207152 Eh
Sum of electronic and zero-point Energies -1975.697535 Eh
Sum of electronic and thermal Energies -1975.678684 Eh
Sum of electronic and thermal Enthalpies -1975.677739 Eh
Sum of electronic and thermal Free Energies -1975.748562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1531 -4.8926 2.1561 5.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4160 -123.6960 -116.3378 -0.2625 -10.3961 11.6517

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