GENERAL INFO

Title: 000189552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 3 N 3 O 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: -2459.53281265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6741 6.0259 -0.2053 6.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5962 -165.6408 -164.0827 21.2332 5.0170 -2.0750

JOB |

Energies

Energy Value Units
SCF Done: -2459.53282547 Eh
Zero-point correction 0.248546 Eh
Thermal correction to Energy 0.273503 Eh
Thermal correction to Enthalpy 0.274447 Eh
Thermal correction to Gibbs Free Energy 0.189340 Eh
Sum of electronic and zero-point Energies -2459.284279 Eh
Sum of electronic and thermal Energies -2459.259322 Eh
Sum of electronic and thermal Enthalpies -2459.258378 Eh
Sum of electronic and thermal Free Energies -2459.343486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -6.3309 0.2461 6.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6661 -160.7308 -163.1656 -23.1816 -3.4582 1.6728

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