GENERAL INFO

Title: 000233983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2N2O2
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: -1492.47334812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.5331 -0.0019 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6643 -95.5864 -109.7928 0.0064 -12.2883 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1492.47326653 Eh
Zero-point correction 0.221987 Eh
Thermal correction to Energy 0.238439 Eh
Thermal correction to Enthalpy 0.239383 Eh
Thermal correction to Gibbs Free Energy 0.171728 Eh
Sum of electronic and zero-point Energies -1492.251279 Eh
Sum of electronic and thermal Energies -1492.234828 Eh
Sum of electronic and thermal Enthalpies -1492.233884 Eh
Sum of electronic and thermal Free Energies -1492.301538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0005 -1.5332 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9390 -106.5224 -96.0668 14.3599 0.0044 0.0042

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