GENERAL INFO

Title: 000283832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177987
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: -1130.73290942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3857 3.4502 1.4563 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0478 -105.3962 -115.9567 3.1528 -0.3049 4.7647

JOB |

Energies

Energy Value Units
SCF Done: -1130.73294072 Eh
Zero-point correction 0.230178 Eh
Thermal correction to Energy 0.244803 Eh
Thermal correction to Enthalpy 0.245747 Eh
Thermal correction to Gibbs Free Energy 0.187379 Eh
Sum of electronic and zero-point Energies -1130.502763 Eh
Sum of electronic and thermal Energies -1130.488138 Eh
Sum of electronic and thermal Enthalpies -1130.487194 Eh
Sum of electronic and thermal Free Energies -1130.545562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2456 -3.7935 0.0041 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5410 -101.6110 -117.8340 3.1749 -0.0177 0.0573

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