GENERAL INFO

Title: 000116535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 N 4 O 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: -1520.49074841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7323 -3.4644 -0.1713 11.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9428 -132.7212 -154.9688 -3.4774 0.0929 0.6588

JOB |

Energies

Energy Value Units
SCF Done: -1520.49078519 Eh
Zero-point correction 0.253419 Eh
Thermal correction to Energy 0.273137 Eh
Thermal correction to Enthalpy 0.274081 Eh
Thermal correction to Gibbs Free Energy 0.201977 Eh
Sum of electronic and zero-point Energies -1520.237366 Eh
Sum of electronic and thermal Energies -1520.217649 Eh
Sum of electronic and thermal Enthalpies -1520.216704 Eh
Sum of electronic and thermal Free Energies -1520.288808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8603 -3.0441 -0.0009 11.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7242 -132.1081 -154.9849 7.1340 0.1392 -0.1210

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