GENERAL INFO

Title: 000012832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 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: -995.731579232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5956 2.8993 -0.9159 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2402 -77.2851 -93.8833 -6.2213 -1.5396 2.0793

JOB |

Energies

Energy Value Units
SCF Done: -995.731568798 Eh
Zero-point correction 0.218115 Eh
Thermal correction to Energy 0.231410 Eh
Thermal correction to Enthalpy 0.232354 Eh
Thermal correction to Gibbs Free Energy 0.178030 Eh
Sum of electronic and zero-point Energies -995.513454 Eh
Sum of electronic and thermal Energies -995.500159 Eh
Sum of electronic and thermal Enthalpies -995.499215 Eh
Sum of electronic and thermal Free Energies -995.553538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7060 -2.8363 0.9145 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1456 -76.5611 -93.8918 7.3700 1.4479 1.8498

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