GENERAL INFO

Title: 000049911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 3 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: -2123.17165986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2627 -1.2639 1.1074 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7807 -134.0984 -139.1877 -18.0078 -1.6278 5.2333

JOB |

Energies

Energy Value Units
SCF Done: -2123.17169564 Eh
Zero-point correction 0.258255 Eh
Thermal correction to Energy 0.279112 Eh
Thermal correction to Enthalpy 0.280056 Eh
Thermal correction to Gibbs Free Energy 0.206142 Eh
Sum of electronic and zero-point Energies -2122.913441 Eh
Sum of electronic and thermal Energies -2122.892583 Eh
Sum of electronic and thermal Enthalpies -2122.891639 Eh
Sum of electronic and thermal Free Energies -2122.965554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 0.5401 -1.5853 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8128 -127.4134 -142.6110 13.3742 -7.3241 -0.0036

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