GENERAL INFO

Title: 000050497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1321.40950604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0409 1.5595 -0.7743 2.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6747 -132.5624 -125.8301 -10.3834 -4.5891 0.8144

JOB |

Energies

Energy Value Units
SCF Done: -1321.40953108 Eh
Zero-point correction 0.286494 Eh
Thermal correction to Energy 0.305947 Eh
Thermal correction to Enthalpy 0.306891 Eh
Thermal correction to Gibbs Free Energy 0.237765 Eh
Sum of electronic and zero-point Energies -1321.123037 Eh
Sum of electronic and thermal Energies -1321.103584 Eh
Sum of electronic and thermal Enthalpies -1321.102640 Eh
Sum of electronic and thermal Free Energies -1321.171766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5019 -1.3020 -0.4034 2.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5578 -125.9683 -126.9934 -14.1698 3.8976 0.7584

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