GENERAL INFO

Title: 000066771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39140
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: -801.850982117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5011 1.4609 -0.0011 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7550 -67.7312 -59.9633 -0.2696 -0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -801.850950452 Eh
Zero-point correction 0.118942 Eh
Thermal correction to Energy 0.127162 Eh
Thermal correction to Enthalpy 0.128107 Eh
Thermal correction to Gibbs Free Energy 0.085403 Eh
Sum of electronic and zero-point Energies -801.732009 Eh
Sum of electronic and thermal Energies -801.723788 Eh
Sum of electronic and thermal Enthalpies -801.722844 Eh
Sum of electronic and thermal Free Energies -801.765548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7720 1.1172 0.0011 2.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6512 -66.4079 -59.9628 3.2394 -0.0016 -0.0007

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