GENERAL INFO

Title: 000026671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 N 2
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: -1300.18372078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 0.0005 -0.4505 0.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9595 -117.6784 -134.2212 -0.0029 3.1319 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1300.18375063 Eh
Zero-point correction 0.264352 Eh
Thermal correction to Energy 0.280621 Eh
Thermal correction to Enthalpy 0.281565 Eh
Thermal correction to Gibbs Free Energy 0.220081 Eh
Sum of electronic and zero-point Energies -1299.919398 Eh
Sum of electronic and thermal Energies -1299.903130 Eh
Sum of electronic and thermal Enthalpies -1299.902186 Eh
Sum of electronic and thermal Free Energies -1299.963669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 0.0008 0.4968 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8403 -117.6793 -133.4409 0.0100 3.1150 0.0019

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