GENERAL INFO

Title: 000129150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1
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: -902.368871040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5029 0.7671 0.2675 2.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3270 -74.7683 -76.9233 -5.0889 -2.3191 4.2648

JOB |

Energies

Energy Value Units
SCF Done: -902.368824121 Eh
Zero-point correction 0.196542 Eh
Thermal correction to Energy 0.207557 Eh
Thermal correction to Enthalpy 0.208501 Eh
Thermal correction to Gibbs Free Energy 0.158177 Eh
Sum of electronic and zero-point Energies -902.172282 Eh
Sum of electronic and thermal Energies -902.161267 Eh
Sum of electronic and thermal Enthalpies -902.160323 Eh
Sum of electronic and thermal Free Energies -902.210647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 -0.7485 -0.1165 2.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2337 -72.1364 -79.8535 -6.1834 -0.0991 -1.7431

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