GENERAL INFO

Title: 000215469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H7Cl3N4
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: -2211.67035855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6375 -0.7421 1.2381 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1274 -171.7486 -144.1864 -0.4397 -4.0994 7.2929

JOB |

Energies

Energy Value Units
SCF Done: -2211.67044703 Eh
Zero-point correction 0.187531 Eh
Thermal correction to Energy 0.209135 Eh
Thermal correction to Enthalpy 0.210080 Eh
Thermal correction to Gibbs Free Energy 0.134480 Eh
Sum of electronic and zero-point Energies -2211.482916 Eh
Sum of electronic and thermal Energies -2211.461312 Eh
Sum of electronic and thermal Enthalpies -2211.460367 Eh
Sum of electronic and thermal Free Energies -2211.535967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 1.2514 1.4053 3.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1774 -170.9022 -144.8065 -1.8524 4.8594 -8.3989

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