GENERAL INFO

Title: 000247266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N5
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: -1774.33020947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 -0.7744 -0.7905 1.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8281 -141.3743 -140.7506 -7.0495 -6.8988 17.7998

JOB |

Energies

Energy Value Units
SCF Done: -1774.33018811 Eh
Zero-point correction 0.302302 Eh
Thermal correction to Energy 0.323300 Eh
Thermal correction to Enthalpy 0.324244 Eh
Thermal correction to Gibbs Free Energy 0.248026 Eh
Sum of electronic and zero-point Energies -1774.027887 Eh
Sum of electronic and thermal Energies -1774.006888 Eh
Sum of electronic and thermal Enthalpies -1774.005944 Eh
Sum of electronic and thermal Free Energies -1774.082162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1382 -0.8320 -0.7263 1.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1199 -138.4432 -142.9884 -6.4377 -6.0047 18.0057

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