GENERAL INFO

Title: 000262515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5
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: -1812.43926346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7481 0.4204 1.0561 4.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1019 -166.3963 -140.5568 -3.2809 2.4288 3.5999

JOB |

Energies

Energy Value Units
SCF Done: -1812.43926192 Eh
Zero-point correction 0.310666 Eh
Thermal correction to Energy 0.331852 Eh
Thermal correction to Enthalpy 0.332796 Eh
Thermal correction to Gibbs Free Energy 0.255131 Eh
Sum of electronic and zero-point Energies -1812.128596 Eh
Sum of electronic and thermal Energies -1812.107410 Eh
Sum of electronic and thermal Enthalpies -1812.106466 Eh
Sum of electronic and thermal Free Energies -1812.184131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7803 0.3546 -0.9261 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2038 -166.8588 -140.0083 2.8911 1.0182 -1.7649

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