GENERAL INFO

Title: 000135037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70171
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: -1208.02388083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 0.3541 0.7817 1.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2768 -127.8250 -117.2295 1.8491 -0.3940 3.2070

JOB |

Energies

Energy Value Units
SCF Done: -1208.02383866 Eh
Zero-point correction 0.262776 Eh
Thermal correction to Energy 0.279670 Eh
Thermal correction to Enthalpy 0.280614 Eh
Thermal correction to Gibbs Free Energy 0.216482 Eh
Sum of electronic and zero-point Energies -1207.761062 Eh
Sum of electronic and thermal Energies -1207.744168 Eh
Sum of electronic and thermal Enthalpies -1207.743224 Eh
Sum of electronic and thermal Free Energies -1207.807357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 -0.9185 -0.0011 1.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2803 -116.3887 -127.9130 -1.0581 -0.4457 -3.3186

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