GENERAL INFO

Title: 000230314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN
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: -1168.77114409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 2.9768 0.7714 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4144 -106.5408 -123.6463 -3.2328 -1.8292 5.2143

JOB |

Energies

Energy Value Units
SCF Done: -1168.77111088 Eh
Zero-point correction 0.235588 Eh
Thermal correction to Energy 0.250783 Eh
Thermal correction to Enthalpy 0.251727 Eh
Thermal correction to Gibbs Free Energy 0.190534 Eh
Sum of electronic and zero-point Energies -1168.535523 Eh
Sum of electronic and thermal Energies -1168.520328 Eh
Sum of electronic and thermal Enthalpies -1168.519383 Eh
Sum of electronic and thermal Free Energies -1168.580576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5302 -3.0488 0.0028 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6533 -103.1261 -125.1263 3.9317 0.0507 -0.0517

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