GENERAL INFO

Title: 000176134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 3 N 3 O 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: -2461.64724686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2257 4.4974 0.2482 6.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3477 -181.7233 -172.4264 -3.1384 -7.3357 6.3620

JOB |

Energies

Energy Value Units
SCF Done: -2461.64716884 Eh
Zero-point correction 0.277411 Eh
Thermal correction to Energy 0.301860 Eh
Thermal correction to Enthalpy 0.302804 Eh
Thermal correction to Gibbs Free Energy 0.222441 Eh
Sum of electronic and zero-point Energies -2461.369757 Eh
Sum of electronic and thermal Energies -2461.345309 Eh
Sum of electronic and thermal Enthalpies -2461.344365 Eh
Sum of electronic and thermal Free Energies -2461.424728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6429 -3.3054 2.1980 6.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7361 -185.4564 -169.4912 0.5358 9.1155 -1.6963

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