GENERAL INFO

Title: 000045440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 N 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: -1630.50807222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5796 0.0051 -0.3987 0.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0979 -120.3156 -130.9493 3.1653 -1.1282 -1.3891

JOB |

Energies

Energy Value Units
SCF Done: -1630.50809415 Eh
Zero-point correction 0.270576 Eh
Thermal correction to Energy 0.288237 Eh
Thermal correction to Enthalpy 0.289181 Eh
Thermal correction to Gibbs Free Energy 0.223891 Eh
Sum of electronic and zero-point Energies -1630.237518 Eh
Sum of electronic and thermal Energies -1630.219857 Eh
Sum of electronic and thermal Enthalpies -1630.218913 Eh
Sum of electronic and thermal Free Energies -1630.284204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 0.0202 -0.3935 0.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2910 -120.1811 -130.8850 2.1422 0.9410 1.5761

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