GENERAL INFO

Title: 000279295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClN2
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: -1300.18282074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 3.1820 3.3790 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9290 -131.4196 -132.5545 3.6529 3.2606 7.0458

JOB |

Energies

Energy Value Units
SCF Done: -1300.18283628 Eh
Zero-point correction 0.264958 Eh
Thermal correction to Energy 0.282017 Eh
Thermal correction to Enthalpy 0.282961 Eh
Thermal correction to Gibbs Free Energy 0.218343 Eh
Sum of electronic and zero-point Energies -1299.917879 Eh
Sum of electronic and thermal Energies -1299.900819 Eh
Sum of electronic and thermal Enthalpies -1299.899875 Eh
Sum of electronic and thermal Free Energies -1299.964494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3152 -4.2637 1.9676 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8029 -125.2108 -137.1785 3.8028 -2.2864 -5.1581

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