GENERAL INFO

Title: 000256349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162923
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: -977.559023292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0680 2.6055 0.0948 4.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7468 -79.5014 -86.5914 2.0144 0.0816 0.2464

JOB |

Energies

Energy Value Units
SCF Done: -977.559010702 Eh
Zero-point correction 0.198674 Eh
Thermal correction to Energy 0.211355 Eh
Thermal correction to Enthalpy 0.212300 Eh
Thermal correction to Gibbs Free Energy 0.155498 Eh
Sum of electronic and zero-point Energies -977.360337 Eh
Sum of electronic and thermal Energies -977.347655 Eh
Sum of electronic and thermal Enthalpies -977.346711 Eh
Sum of electronic and thermal Free Energies -977.403513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9964 2.6892 -0.0014 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0727 -79.7039 -86.5996 -0.8533 0.0105 0.0076

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