GENERAL INFO

Title: 000112978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3
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: -1086.62143546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8257 -3.7110 1.1599 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6806 -98.3538 -103.4386 -6.9100 3.9400 -1.2947

JOB |

Energies

Energy Value Units
SCF Done: -1086.62145016 Eh
Zero-point correction 0.193685 Eh
Thermal correction to Energy 0.207131 Eh
Thermal correction to Enthalpy 0.208075 Eh
Thermal correction to Gibbs Free Energy 0.152120 Eh
Sum of electronic and zero-point Energies -1086.427765 Eh
Sum of electronic and thermal Energies -1086.414319 Eh
Sum of electronic and thermal Enthalpies -1086.413375 Eh
Sum of electronic and thermal Free Energies -1086.469331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6428 -3.7621 1.2649 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8203 -96.0397 -103.5499 -7.9707 2.6110 -1.8196

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