GENERAL INFO

Title: 000032839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1166.87852621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3483 0.8121 -1.7692 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6445 -104.6307 -110.5093 -4.5349 -10.4474 -3.5215

JOB |

Energies

Energy Value Units
SCF Done: -1166.87847930 Eh
Zero-point correction 0.222410 Eh
Thermal correction to Energy 0.237567 Eh
Thermal correction to Enthalpy 0.238512 Eh
Thermal correction to Gibbs Free Energy 0.176227 Eh
Sum of electronic and zero-point Energies -1166.656070 Eh
Sum of electronic and thermal Energies -1166.640912 Eh
Sum of electronic and thermal Enthalpies -1166.639968 Eh
Sum of electronic and thermal Free Energies -1166.702253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3270 0.7583 1.7972 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8899 -104.0476 -109.4498 6.9837 -10.0259 2.5298

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