GENERAL INFO

Title: 000277543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl3N2
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: -1877.53479371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3714 -0.6606 1.4555 5.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7148 -112.1113 -106.8618 11.5349 3.6010 0.8104

JOB |

Energies

Energy Value Units
SCF Done: -1877.53476733 Eh
Zero-point correction 0.210506 Eh
Thermal correction to Energy 0.227403 Eh
Thermal correction to Enthalpy 0.228347 Eh
Thermal correction to Gibbs Free Energy 0.164467 Eh
Sum of electronic and zero-point Energies -1877.324261 Eh
Sum of electronic and thermal Energies -1877.307365 Eh
Sum of electronic and thermal Enthalpies -1877.306420 Eh
Sum of electronic and thermal Free Energies -1877.370300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2134 1.2515 1.6319 5.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0227 -106.8227 -111.1775 9.6791 -5.1456 1.8082

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