GENERAL INFO

Title: 000272980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.69744912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4915 0.0055 2.5849 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0575 -91.5923 -88.4717 -3.2461 -2.4180 -6.4716

JOB |

Energies

Energy Value Units
SCF Done: -1016.69739694 Eh
Zero-point correction 0.223096 Eh
Thermal correction to Energy 0.237664 Eh
Thermal correction to Enthalpy 0.238609 Eh
Thermal correction to Gibbs Free Energy 0.180849 Eh
Sum of electronic and zero-point Energies -1016.474301 Eh
Sum of electronic and thermal Energies -1016.459733 Eh
Sum of electronic and thermal Enthalpies -1016.458788 Eh
Sum of electronic and thermal Free Energies -1016.516548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5602 1.8401 1.7180 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0646 -83.1274 -96.5678 0.8789 4.4966 0.2141

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