GENERAL INFO

Title: 000202720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.80822969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 -1.4797 -0.4471 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5642 -90.7200 -93.2399 -2.8499 3.2794 0.1640

JOB |

Energies

Energy Value Units
SCF Done: -1016.80822059 Eh
Zero-point correction 0.227733 Eh
Thermal correction to Energy 0.242056 Eh
Thermal correction to Enthalpy 0.243000 Eh
Thermal correction to Gibbs Free Energy 0.183024 Eh
Sum of electronic and zero-point Energies -1016.580488 Eh
Sum of electronic and thermal Energies -1016.566165 Eh
Sum of electronic and thermal Enthalpies -1016.565221 Eh
Sum of electronic and thermal Free Energies -1016.625196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -1.5365 0.3799 1.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2630 -90.5648 -92.4357 4.1305 3.6503 0.1978

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