GENERAL INFO

Title: 000215306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N5O2
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: -1960.28939469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6970 -0.3783 0.5579 1.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9427 -174.3797 -161.5218 -0.7881 -3.1873 1.7421

JOB |

Energies

Energy Value Units
SCF Done: -1960.28940516 Eh
Zero-point correction 0.270453 Eh
Thermal correction to Energy 0.293047 Eh
Thermal correction to Enthalpy 0.293991 Eh
Thermal correction to Gibbs Free Energy 0.215193 Eh
Sum of electronic and zero-point Energies -1960.018952 Eh
Sum of electronic and thermal Energies -1959.996358 Eh
Sum of electronic and thermal Enthalpies -1959.995414 Eh
Sum of electronic and thermal Free Energies -1960.074212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7385 -0.0308 0.5576 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6444 -172.7693 -161.8053 -6.5746 -2.6858 2.7824

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