GENERAL INFO

Title: 000193995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 1 N 3
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: -1316.19324863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1278 5.9407 0.9046 7.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4186 -134.3178 -130.3650 -12.9775 -4.9738 -2.4060

JOB |

Energies

Energy Value Units
SCF Done: -1316.19325161 Eh
Zero-point correction 0.252196 Eh
Thermal correction to Energy 0.269272 Eh
Thermal correction to Enthalpy 0.270216 Eh
Thermal correction to Gibbs Free Energy 0.205645 Eh
Sum of electronic and zero-point Energies -1315.941056 Eh
Sum of electronic and thermal Energies -1315.923980 Eh
Sum of electronic and thermal Enthalpies -1315.923036 Eh
Sum of electronic and thermal Free Energies -1315.987607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 5.9960 0.9304 7.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4708 -132.2594 -130.4949 -12.5888 -4.9552 -2.4303

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