GENERAL INFO

Title: 000162891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 2 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: -1337.49212336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 4.2198 4.4537 6.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6686 -118.0533 -129.1273 -1.5288 8.1726 0.8503

JOB |

Energies

Energy Value Units
SCF Done: -1337.49212699 Eh
Zero-point correction 0.276363 Eh
Thermal correction to Energy 0.295602 Eh
Thermal correction to Enthalpy 0.296546 Eh
Thermal correction to Gibbs Free Energy 0.228655 Eh
Sum of electronic and zero-point Energies -1337.215764 Eh
Sum of electronic and thermal Energies -1337.196525 Eh
Sum of electronic and thermal Enthalpies -1337.195581 Eh
Sum of electronic and thermal Free Energies -1337.263472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7766 5.0765 3.9017 6.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2348 -118.7162 -129.2113 3.1585 9.0098 -2.0220

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