GENERAL INFO

Title: 000234394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135921
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: -1016.80368766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8872 -3.6266 1.4280 4.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1365 -88.7225 -91.3293 -3.9630 0.9260 -4.1400

JOB |

Energies

Energy Value Units
SCF Done: -1016.80362134 Eh
Zero-point correction 0.226449 Eh
Thermal correction to Energy 0.240869 Eh
Thermal correction to Enthalpy 0.241814 Eh
Thermal correction to Gibbs Free Energy 0.181756 Eh
Sum of electronic and zero-point Energies -1016.577173 Eh
Sum of electronic and thermal Energies -1016.562752 Eh
Sum of electronic and thermal Enthalpies -1016.561808 Eh
Sum of electronic and thermal Free Energies -1016.621866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9292 3.7758 -0.8301 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2864 -87.6203 -92.4367 5.2713 -0.8025 -3.8050

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