GENERAL INFO

Title: 000152489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1240.05450999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6472 -4.2645 0.8271 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4274 -113.9545 -127.5925 -15.9037 3.5374 -0.7662

JOB |

Energies

Energy Value Units
SCF Done: -1240.05452126 Eh
Zero-point correction 0.239849 Eh
Thermal correction to Energy 0.255958 Eh
Thermal correction to Enthalpy 0.256902 Eh
Thermal correction to Gibbs Free Energy 0.194756 Eh
Sum of electronic and zero-point Energies -1239.814672 Eh
Sum of electronic and thermal Energies -1239.798563 Eh
Sum of electronic and thermal Enthalpies -1239.797619 Eh
Sum of electronic and thermal Free Energies -1239.859765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5420 4.1639 1.2869 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5383 -111.8989 -127.7799 -15.0836 -3.5578 1.7580

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