GENERAL INFO

Title: 000021209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -801.875802070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8852 -2.3546 -0.0027 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4905 -48.1035 -66.2079 3.9206 0.0002 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -801.875805650 Eh
Zero-point correction 0.122023 Eh
Thermal correction to Energy 0.130821 Eh
Thermal correction to Enthalpy 0.131765 Eh
Thermal correction to Gibbs Free Energy 0.088818 Eh
Sum of electronic and zero-point Energies -801.753783 Eh
Sum of electronic and thermal Energies -801.744985 Eh
Sum of electronic and thermal Enthalpies -801.744040 Eh
Sum of electronic and thermal Free Energies -801.786988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0798 2.0936 0.0018 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0274 -47.3348 -66.2073 -2.9436 0.0006 0.0044

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