GENERAL INFO

Title: 000058349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 2 N 2 O 2
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: -1494.65369108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0154 -0.2659 -0.8532 2.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6428 -107.1699 -100.7582 -4.1097 16.0948 1.8140

JOB |

Energies

Energy Value Units
SCF Done: -1494.65361430 Eh
Zero-point correction 0.264432 Eh
Thermal correction to Energy 0.281430 Eh
Thermal correction to Enthalpy 0.282374 Eh
Thermal correction to Gibbs Free Energy 0.217395 Eh
Sum of electronic and zero-point Energies -1494.389182 Eh
Sum of electronic and thermal Energies -1494.372184 Eh
Sum of electronic and thermal Enthalpies -1494.371240 Eh
Sum of electronic and thermal Free Energies -1494.436219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8981 -0.1313 -1.1148 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0944 -107.4512 -96.9158 -6.3306 12.6706 -0.0663

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