GENERAL INFO

Title: 000215994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClNO2
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: -1093.08893166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0438 2.9131 -0.7291 4.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9020 -99.6993 -96.2886 11.0945 -6.3709 3.2439

JOB |

Energies

Energy Value Units
SCF Done: -1093.08899122 Eh
Zero-point correction 0.252182 Eh
Thermal correction to Energy 0.268691 Eh
Thermal correction to Enthalpy 0.269635 Eh
Thermal correction to Gibbs Free Energy 0.206574 Eh
Sum of electronic and zero-point Energies -1092.836810 Eh
Sum of electronic and thermal Energies -1092.820300 Eh
Sum of electronic and thermal Enthalpies -1092.819356 Eh
Sum of electronic and thermal Free Energies -1092.882417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3205 2.5657 -0.8193 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2267 -100.4330 -97.2716 11.7305 -7.4523 4.2820

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