GENERAL INFO

Title: 000020550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13756
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: -801.856256271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2771 0.0361 -0.0005 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2339 -57.5679 -60.0190 0.0183 0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -801.856256301 Eh
Zero-point correction 0.118809 Eh
Thermal correction to Energy 0.126299 Eh
Thermal correction to Enthalpy 0.127243 Eh
Thermal correction to Gibbs Free Energy 0.086074 Eh
Sum of electronic and zero-point Energies -801.737448 Eh
Sum of electronic and thermal Energies -801.729958 Eh
Sum of electronic and thermal Enthalpies -801.729013 Eh
Sum of electronic and thermal Free Energies -801.770183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2773 0.0005 0.0005 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9286 -57.5678 -60.0190 -0.0001 0.0002 -0.0001

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