GENERAL INFO

Title: 000186221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1244.89831073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2323 0.0012 1.7168 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7388 -112.1803 -130.8092 0.0036 -3.2864 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1244.89829579 Eh
Zero-point correction 0.248240 Eh
Thermal correction to Energy 0.264089 Eh
Thermal correction to Enthalpy 0.265033 Eh
Thermal correction to Gibbs Free Energy 0.202949 Eh
Sum of electronic and zero-point Energies -1244.650056 Eh
Sum of electronic and thermal Energies -1244.634207 Eh
Sum of electronic and thermal Enthalpies -1244.633263 Eh
Sum of electronic and thermal Free Energies -1244.695347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1342 -0.0027 -1.8896 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0409 -112.1799 -129.8099 -0.0006 -4.3614 0.0009

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