GENERAL INFO

Title: 000059322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 N 3 O 1
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: -1547.44375569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8838 0.1988 -3.4349 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6541 -124.9138 -104.7805 1.7432 -7.2163 -4.6184

JOB |

Energies

Energy Value Units
SCF Done: -1547.44368900 Eh
Zero-point correction 0.222276 Eh
Thermal correction to Energy 0.238259 Eh
Thermal correction to Enthalpy 0.239204 Eh
Thermal correction to Gibbs Free Energy 0.175206 Eh
Sum of electronic and zero-point Energies -1547.221413 Eh
Sum of electronic and thermal Energies -1547.205430 Eh
Sum of electronic and thermal Enthalpies -1547.204485 Eh
Sum of electronic and thermal Free Energies -1547.268483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 0.1203 3.2728 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6760 -124.7603 -103.1390 -0.7271 -1.3485 5.0931

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