GENERAL INFO

Title: 000064019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 1
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: -1300.43284350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3280 -2.1449 0.6716 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3017 -133.1397 -122.8648 -7.2747 2.5327 3.5219

JOB |

Energies

Energy Value Units
SCF Done: -1300.43282975 Eh
Zero-point correction 0.277342 Eh
Thermal correction to Energy 0.296032 Eh
Thermal correction to Enthalpy 0.296976 Eh
Thermal correction to Gibbs Free Energy 0.229334 Eh
Sum of electronic and zero-point Energies -1300.155488 Eh
Sum of electronic and thermal Energies -1300.136798 Eh
Sum of electronic and thermal Enthalpies -1300.135854 Eh
Sum of electronic and thermal Free Energies -1300.203496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4026 2.0153 0.8871 2.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7253 -131.8293 -123.6783 -6.3927 -3.0747 -4.3777

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