GENERAL INFO

Title: 000124782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 N 2 O 3
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: -1567.58636830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4767 1.8370 3.5015 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2167 -100.2569 -107.7299 9.6615 3.4844 3.1480

JOB |

Energies

Energy Value Units
SCF Done: -1567.58637491 Eh
Zero-point correction 0.223926 Eh
Thermal correction to Energy 0.242024 Eh
Thermal correction to Enthalpy 0.242968 Eh
Thermal correction to Gibbs Free Energy 0.171528 Eh
Sum of electronic and zero-point Energies -1567.362449 Eh
Sum of electronic and thermal Energies -1567.344351 Eh
Sum of electronic and thermal Enthalpies -1567.343407 Eh
Sum of electronic and thermal Free Energies -1567.414847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 1.5478 -3.8167 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8990 -101.1236 -107.5057 -9.8864 4.4583 -5.5873

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