GENERAL INFO

Title: 000049949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 N 2 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: -2103.99204372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3565 2.6668 2.9018 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2884 -125.8755 -132.4974 5.8377 2.9372 1.7643

JOB |

Energies

Energy Value Units
SCF Done: -2103.99204556 Eh
Zero-point correction 0.235001 Eh
Thermal correction to Energy 0.253593 Eh
Thermal correction to Enthalpy 0.254537 Eh
Thermal correction to Gibbs Free Energy 0.184228 Eh
Sum of electronic and zero-point Energies -2103.757044 Eh
Sum of electronic and thermal Energies -2103.738453 Eh
Sum of electronic and thermal Enthalpies -2103.737509 Eh
Sum of electronic and thermal Free Energies -2103.807817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 2.4414 -3.1102 4.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4070 -125.8584 -132.6420 -6.3433 4.9883 -2.0756

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