GENERAL INFO

Title: 000126988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -1521.78199545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7290 -3.1963 -0.6258 4.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8458 -142.4883 -146.2016 5.7935 11.6096 1.1637

JOB |

Energies

Energy Value Units
SCF Done: -1521.78197058 Eh
Zero-point correction 0.277062 Eh
Thermal correction to Energy 0.297789 Eh
Thermal correction to Enthalpy 0.298733 Eh
Thermal correction to Gibbs Free Energy 0.227023 Eh
Sum of electronic and zero-point Energies -1521.504909 Eh
Sum of electronic and thermal Energies -1521.484182 Eh
Sum of electronic and thermal Enthalpies -1521.483237 Eh
Sum of electronic and thermal Free Energies -1521.554947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 3.0464 -0.4970 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1454 -141.5330 -144.8023 -9.5733 -11.2702 1.1330

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