GENERAL INFO

Title: 000052566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 3 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: -1430.85503278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9987 -0.6910 -0.3281 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5731 -129.9649 -140.0880 8.7190 1.7246 4.9950

JOB |

Energies

Energy Value Units
SCF Done: -1430.85504050 Eh
Zero-point correction 0.299737 Eh
Thermal correction to Energy 0.320846 Eh
Thermal correction to Enthalpy 0.321791 Eh
Thermal correction to Gibbs Free Energy 0.246396 Eh
Sum of electronic and zero-point Energies -1430.555303 Eh
Sum of electronic and thermal Energies -1430.534194 Eh
Sum of electronic and thermal Enthalpies -1430.533250 Eh
Sum of electronic and thermal Free Energies -1430.608645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9896 -0.7987 -0.0449 3.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6465 -127.4434 -142.0362 -9.3932 -2.1666 0.5766

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