GENERAL INFO

Title: 000225917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134267
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: -1168.76544477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8537 3.0695 -0.8002 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8559 -107.2575 -123.7335 -1.9488 -3.0417 -0.8714

JOB |

Energies

Energy Value Units
SCF Done: -1168.76541289 Eh
Zero-point correction 0.235674 Eh
Thermal correction to Energy 0.250942 Eh
Thermal correction to Enthalpy 0.251886 Eh
Thermal correction to Gibbs Free Energy 0.190657 Eh
Sum of electronic and zero-point Energies -1168.529739 Eh
Sum of electronic and thermal Energies -1168.514471 Eh
Sum of electronic and thermal Enthalpies -1168.513527 Eh
Sum of electronic and thermal Free Energies -1168.574756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 -3.4541 -0.3717 4.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2032 -106.7843 -123.3744 -2.2848 3.9323 -0.9378

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