GENERAL INFO

Title: 000296347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.561371249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6204 -2.1635 -0.3955 2.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9812 -85.8616 -86.5071 -0.6657 0.6672 -0.3467

JOB |

Energies

Energy Value Units
SCF Done: -977.561354878 Eh
Zero-point correction 0.198649 Eh
Thermal correction to Energy 0.211875 Eh
Thermal correction to Enthalpy 0.212819 Eh
Thermal correction to Gibbs Free Energy 0.157748 Eh
Sum of electronic and zero-point Energies -977.362706 Eh
Sum of electronic and thermal Energies -977.349480 Eh
Sum of electronic and thermal Enthalpies -977.348536 Eh
Sum of electronic and thermal Free Energies -977.403607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -2.5016 0.0114 2.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4000 -87.3977 -86.4776 1.8396 0.0454 -0.0060

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