GENERAL INFO

Title: 000145705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -956.476590897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1965 -1.5501 -0.4438 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7303 -64.8831 -86.5168 -9.6974 2.5143 1.8508

JOB |

Energies

Energy Value Units
SCF Done: -956.476581602 Eh
Zero-point correction 0.190272 Eh
Thermal correction to Energy 0.202425 Eh
Thermal correction to Enthalpy 0.203369 Eh
Thermal correction to Gibbs Free Energy 0.151183 Eh
Sum of electronic and zero-point Energies -956.286310 Eh
Sum of electronic and thermal Energies -956.274157 Eh
Sum of electronic and thermal Enthalpies -956.273212 Eh
Sum of electronic and thermal Free Energies -956.325399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2178 1.4709 0.5843 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9932 -64.4320 -86.1869 8.5673 -1.8593 2.9023

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