GENERAL INFO

Title: 000216352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14ClN3O
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: -1506.72095637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 -0.0832 -0.0932 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3785 -130.9578 -160.8197 11.5746 0.2928 1.4591

JOB |

Energies

Energy Value Units
SCF Done: -1506.72095401 Eh
Zero-point correction 0.295221 Eh
Thermal correction to Energy 0.315551 Eh
Thermal correction to Enthalpy 0.316495 Eh
Thermal correction to Gibbs Free Energy 0.245494 Eh
Sum of electronic and zero-point Energies -1506.425733 Eh
Sum of electronic and thermal Energies -1506.405403 Eh
Sum of electronic and thermal Enthalpies -1506.404459 Eh
Sum of electronic and thermal Free Energies -1506.475460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7143 0.1601 0.0129 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5855 -130.4421 -160.8887 10.7131 -0.0046 0.0513

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