GENERAL INFO

Title: 000091809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1408.83126929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3119 -4.7399 -3.3509 12.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7024 -123.2773 -134.7413 -10.9325 0.1668 6.8194

JOB |

Energies

Energy Value Units
SCF Done: -1408.83127386 Eh
Zero-point correction 0.279570 Eh
Thermal correction to Energy 0.301015 Eh
Thermal correction to Enthalpy 0.301960 Eh
Thermal correction to Gibbs Free Energy 0.228014 Eh
Sum of electronic and zero-point Energies -1408.551704 Eh
Sum of electronic and thermal Energies -1408.530258 Eh
Sum of electronic and thermal Enthalpies -1408.529314 Eh
Sum of electronic and thermal Free Energies -1408.603259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4603 -5.3460 -1.3146 12.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8060 -116.9591 -137.7844 -7.7130 4.0394 -0.0586

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