GENERAL INFO

Title: 000057703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 3 N 1 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: -2089.14591190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9616 1.3871 -1.8278 4.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8691 -135.3936 -134.1575 -7.5696 11.0263 0.6411

JOB |

Energies

Energy Value Units
SCF Done: -2089.14593122 Eh
Zero-point correction 0.268790 Eh
Thermal correction to Energy 0.288601 Eh
Thermal correction to Enthalpy 0.289545 Eh
Thermal correction to Gibbs Free Energy 0.216886 Eh
Sum of electronic and zero-point Energies -2088.877141 Eh
Sum of electronic and thermal Energies -2088.857331 Eh
Sum of electronic and thermal Enthalpies -2088.856386 Eh
Sum of electronic and thermal Free Energies -2088.929045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8719 2.2097 1.0408 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8260 -132.7566 -135.0401 -11.7167 -6.0225 -0.3105

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