GENERAL INFO

Title: 000220462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133417
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: -1168.77349920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0339 1.4533 0.0023 3.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1884 -98.6870 -125.0898 0.4609 0.0715 -0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1168.77349610 Eh
Zero-point correction 0.235547 Eh
Thermal correction to Energy 0.250746 Eh
Thermal correction to Enthalpy 0.251690 Eh
Thermal correction to Gibbs Free Energy 0.190948 Eh
Sum of electronic and zero-point Energies -1168.537949 Eh
Sum of electronic and thermal Energies -1168.522750 Eh
Sum of electronic and thermal Enthalpies -1168.521806 Eh
Sum of electronic and thermal Free Energies -1168.582548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0503 1.4182 -0.0025 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9780 -98.6339 -125.0962 -1.4683 0.0116 0.0178

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