GENERAL INFO

Title: 000289853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN
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: -1130.73425128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 2.9382 1.5029 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3211 -105.8488 -115.2311 1.9315 -0.1935 5.5462

JOB |

Energies

Energy Value Units
SCF Done: -1130.73431834 Eh
Zero-point correction 0.229840 Eh
Thermal correction to Energy 0.244642 Eh
Thermal correction to Enthalpy 0.245586 Eh
Thermal correction to Gibbs Free Energy 0.186593 Eh
Sum of electronic and zero-point Energies -1130.504478 Eh
Sum of electronic and thermal Energies -1130.489677 Eh
Sum of electronic and thermal Enthalpies -1130.488732 Eh
Sum of electronic and thermal Free Energies -1130.547725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4545 -3.3758 -0.0260 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9765 -101.5676 -117.8062 -2.3413 -0.1011 -0.3009

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