GENERAL INFO

Title: 000184615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112548
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: -1131.16769977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 -2.9274 -2.5163 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1401 -97.7828 -99.8650 2.0149 0.7001 -2.3724

JOB |

Energies

Energy Value Units
SCF Done: -1131.16773699 Eh
Zero-point correction 0.257218 Eh
Thermal correction to Energy 0.274611 Eh
Thermal correction to Enthalpy 0.275555 Eh
Thermal correction to Gibbs Free Energy 0.209569 Eh
Sum of electronic and zero-point Energies -1130.910519 Eh
Sum of electronic and thermal Energies -1130.893126 Eh
Sum of electronic and thermal Enthalpies -1130.892182 Eh
Sum of electronic and thermal Free Energies -1130.958168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 -1.4212 -2.8764 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4891 -102.4425 -98.9990 4.5215 -0.0749 -2.0509

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