GENERAL INFO

Title: 000148338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1
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: -1208.02383214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 0.5278 -0.2542 0.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2288 -116.2533 -129.2424 0.5247 1.0743 1.9587

JOB |

Energies

Energy Value Units
SCF Done: -1208.02382638 Eh
Zero-point correction 0.262465 Eh
Thermal correction to Energy 0.278686 Eh
Thermal correction to Enthalpy 0.279630 Eh
Thermal correction to Gibbs Free Energy 0.216900 Eh
Sum of electronic and zero-point Energies -1207.761361 Eh
Sum of electronic and thermal Energies -1207.745140 Eh
Sum of electronic and thermal Enthalpies -1207.744196 Eh
Sum of electronic and thermal Free Energies -1207.806927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 -0.5765 0.1761 0.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2651 -116.6734 -128.5188 1.4639 -0.4263 3.4213

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