GENERAL INFO

Title: 000121938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 2 N 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: -1361.74894831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9065 1.4024 -0.7376 4.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3516 -83.2559 -93.2985 5.7354 0.7108 0.9095

JOB |

Energies

Energy Value Units
SCF Done: -1361.74892103 Eh
Zero-point correction 0.187883 Eh
Thermal correction to Energy 0.199598 Eh
Thermal correction to Enthalpy 0.200542 Eh
Thermal correction to Gibbs Free Energy 0.149802 Eh
Sum of electronic and zero-point Energies -1361.561038 Eh
Sum of electronic and thermal Energies -1361.549323 Eh
Sum of electronic and thermal Enthalpies -1361.548379 Eh
Sum of electronic and thermal Free Energies -1361.599119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0374 -0.9789 0.7181 4.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0769 -81.7530 -93.3724 -3.7626 -0.6408 0.1382

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