GENERAL INFO

Title: 000249890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl4N4
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: -2449.87739199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.0004 0.0068 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1783 -170.9518 -134.4331 -8.7474 -6.2230 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -2449.87741397 Eh
Zero-point correction 0.281306 Eh
Thermal correction to Energy 0.303475 Eh
Thermal correction to Enthalpy 0.304419 Eh
Thermal correction to Gibbs Free Energy 0.222988 Eh
Sum of electronic and zero-point Energies -2449.596108 Eh
Sum of electronic and thermal Energies -2449.573939 Eh
Sum of electronic and thermal Enthalpies -2449.572995 Eh
Sum of electronic and thermal Free Energies -2449.654426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.0007 0.0075 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5346 -168.3094 -132.7141 -11.0702 4.4778 -1.4880

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