GENERAL INFO

Title: 000231809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O2
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: -1147.20914589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3326 -0.7667 -0.3456 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7293 -99.8156 -102.1453 -7.4922 -0.6945 -4.0316

JOB |

Energies

Energy Value Units
SCF Done: -1147.20917582 Eh
Zero-point correction 0.247027 Eh
Thermal correction to Energy 0.263812 Eh
Thermal correction to Enthalpy 0.264756 Eh
Thermal correction to Gibbs Free Energy 0.199972 Eh
Sum of electronic and zero-point Energies -1146.962149 Eh
Sum of electronic and thermal Energies -1146.945364 Eh
Sum of electronic and thermal Enthalpies -1146.944419 Eh
Sum of electronic and thermal Free Energies -1147.009204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2936 -0.6389 0.6924 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9528 -96.6587 -104.7784 5.8195 -4.1988 1.2661

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