GENERAL INFO

Title: 000043172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1912.50792108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 0.3720 2.8726 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1154 -106.6643 -100.2078 -1.7750 -4.4133 -7.7053

JOB |

Energies

Energy Value Units
SCF Done: -1912.50793386 Eh
Zero-point correction 0.184105 Eh
Thermal correction to Energy 0.198884 Eh
Thermal correction to Enthalpy 0.199828 Eh
Thermal correction to Gibbs Free Energy 0.141070 Eh
Sum of electronic and zero-point Energies -1912.323829 Eh
Sum of electronic and thermal Energies -1912.309050 Eh
Sum of electronic and thermal Enthalpies -1912.308106 Eh
Sum of electronic and thermal Free Energies -1912.366863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0717 -0.2317 2.8673 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6458 -105.8649 -101.6284 -3.7088 1.5693 9.4916

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