GENERAL INFO

Title: 000146518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -2012.83724549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8545 0.3950 1.4598 5.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0764 -135.2517 -132.1928 -7.9292 -11.4126 1.3147

JOB |

Energies

Energy Value Units
SCF Done: -2012.83726088 Eh
Zero-point correction 0.242423 Eh
Thermal correction to Energy 0.261150 Eh
Thermal correction to Enthalpy 0.262094 Eh
Thermal correction to Gibbs Free Energy 0.190194 Eh
Sum of electronic and zero-point Energies -2012.594837 Eh
Sum of electronic and thermal Energies -2012.576111 Eh
Sum of electronic and thermal Enthalpies -2012.575167 Eh
Sum of electronic and thermal Free Energies -2012.647067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7859 -0.4490 -1.6567 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6688 -134.9145 -130.7369 9.4027 11.8389 2.2998

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