GENERAL INFO

Title: 000225833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134337
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: -977.555909258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 -1.5451 0.4664 1.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9920 -85.9196 -87.3817 8.7019 -1.5720 0.1477

JOB |

Energies

Energy Value Units
SCF Done: -977.555891236 Eh
Zero-point correction 0.198706 Eh
Thermal correction to Energy 0.211825 Eh
Thermal correction to Enthalpy 0.212769 Eh
Thermal correction to Gibbs Free Energy 0.157619 Eh
Sum of electronic and zero-point Energies -977.357185 Eh
Sum of electronic and thermal Energies -977.344066 Eh
Sum of electronic and thermal Enthalpies -977.343122 Eh
Sum of electronic and thermal Free Energies -977.398273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 1.5920 0.0062 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9693 -85.8782 -87.2442 9.6388 0.0026 -0.0073

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