GENERAL INFO

Title: 000079193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -841.127017651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3701 1.1695 0.0057 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2331 -55.2148 -72.2515 8.9090 -0.0326 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -841.127025901 Eh
Zero-point correction 0.148490 Eh
Thermal correction to Energy 0.159302 Eh
Thermal correction to Enthalpy 0.160246 Eh
Thermal correction to Gibbs Free Energy 0.113042 Eh
Sum of electronic and zero-point Energies -840.978536 Eh
Sum of electronic and thermal Energies -840.967724 Eh
Sum of electronic and thermal Enthalpies -840.966779 Eh
Sum of electronic and thermal Free Energies -841.013984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5108 0.8246 -0.0049 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1934 -52.6016 -72.2514 -7.9354 -0.0269 0.0224

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