GENERAL INFO

Title: 000007263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4573
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: -801.866378086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4967 -0.5985 0.0028 5.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5375 -47.1518 -66.1314 2.1329 -0.0071 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -801.866363984 Eh
Zero-point correction 0.120690 Eh
Thermal correction to Energy 0.129441 Eh
Thermal correction to Enthalpy 0.130385 Eh
Thermal correction to Gibbs Free Energy 0.087296 Eh
Sum of electronic and zero-point Energies -801.745674 Eh
Sum of electronic and thermal Energies -801.736923 Eh
Sum of electronic and thermal Enthalpies -801.735979 Eh
Sum of electronic and thermal Free Energies -801.779068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4633 0.8509 0.0028 5.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0546 -47.0763 -66.1310 1.7740 0.0076 0.0058

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