GENERAL INFO

Title: 000156249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 5
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: -1311.35405179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4688 3.6936 1.5754 9.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7771 -123.1042 -127.1230 8.1648 -4.9682 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -1311.35403173 Eh
Zero-point correction 0.240605 Eh
Thermal correction to Energy 0.260248 Eh
Thermal correction to Enthalpy 0.261193 Eh
Thermal correction to Gibbs Free Energy 0.190188 Eh
Sum of electronic and zero-point Energies -1311.113427 Eh
Sum of electronic and thermal Energies -1311.093783 Eh
Sum of electronic and thermal Enthalpies -1311.092839 Eh
Sum of electronic and thermal Free Energies -1311.163843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5056 2.7683 2.7996 9.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7398 -122.7745 -127.6779 8.9608 1.1626 -1.4611

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