GENERAL INFO

Title: 000059347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 2
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: -1131.14890281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1392 3.4420 3.1926 6.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6581 -108.9683 -98.0079 -13.5586 6.5085 -3.2723

JOB |

Energies

Energy Value Units
SCF Done: -1131.14883282 Eh
Zero-point correction 0.258121 Eh
Thermal correction to Energy 0.275171 Eh
Thermal correction to Enthalpy 0.276116 Eh
Thermal correction to Gibbs Free Energy 0.209810 Eh
Sum of electronic and zero-point Energies -1130.890712 Eh
Sum of electronic and thermal Energies -1130.873661 Eh
Sum of electronic and thermal Enthalpies -1130.872717 Eh
Sum of electronic and thermal Free Energies -1130.939023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0818 -4.6180 3.2344 6.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4803 -111.2989 -97.0307 -9.3047 -7.0069 0.3172

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