GENERAL INFO

Title: 000145755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4
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: -1140.78247908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9192 0.5008 -0.0023 8.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1214 -96.3230 -111.2222 -7.6940 -0.0231 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -1140.78245506 Eh
Zero-point correction 0.188974 Eh
Thermal correction to Energy 0.202533 Eh
Thermal correction to Enthalpy 0.203478 Eh
Thermal correction to Gibbs Free Energy 0.148939 Eh
Sum of electronic and zero-point Energies -1140.593481 Eh
Sum of electronic and thermal Energies -1140.579922 Eh
Sum of electronic and thermal Enthalpies -1140.578977 Eh
Sum of electronic and thermal Free Energies -1140.633516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9322 0.1210 -0.0023 8.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2263 -95.5998 -111.2218 -8.1342 -0.0231 -0.0245

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