GENERAL INFO

Title: 000035298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 4
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: -1715.50723772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8023 2.1676 -0.0636 5.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7734 -127.3355 -137.4084 5.2895 -0.8881 3.8439

JOB |

Energies

Energy Value Units
SCF Done: -1715.50722003 Eh
Zero-point correction 0.219500 Eh
Thermal correction to Energy 0.236684 Eh
Thermal correction to Enthalpy 0.237628 Eh
Thermal correction to Gibbs Free Energy 0.171802 Eh
Sum of electronic and zero-point Energies -1715.287720 Eh
Sum of electronic and thermal Energies -1715.270536 Eh
Sum of electronic and thermal Enthalpies -1715.269592 Eh
Sum of electronic and thermal Free Energies -1715.335418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8219 -2.1182 -0.1629 5.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4226 -126.4839 -137.7536 3.1651 1.0086 -3.2815

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