GENERAL INFO

Title: 000036808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1974.76806102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9008 0.9043 0.5645 4.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3607 -128.4349 -122.8496 4.9306 2.1938 0.6334

JOB |

Energies

Energy Value Units
SCF Done: -1974.76806020 Eh
Zero-point correction 0.235685 Eh
Thermal correction to Energy 0.253600 Eh
Thermal correction to Enthalpy 0.254544 Eh
Thermal correction to Gibbs Free Energy 0.187224 Eh
Sum of electronic and zero-point Energies -1974.532375 Eh
Sum of electronic and thermal Energies -1974.514460 Eh
Sum of electronic and thermal Enthalpies -1974.513516 Eh
Sum of electronic and thermal Free Energies -1974.580836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 -1.0273 0.5209 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1671 -128.2283 -122.9316 5.4226 -2.5111 -0.2130

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