GENERAL INFO

Title: 000261176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2N2O2
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: -1530.39934663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 2.7072 3.8365 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8148 -106.1257 -99.3927 -4.9215 -0.8080 2.4349

JOB |

Energies

Energy Value Units
SCF Done: -1530.39940727 Eh
Zero-point correction 0.222250 Eh
Thermal correction to Energy 0.240070 Eh
Thermal correction to Enthalpy 0.241014 Eh
Thermal correction to Gibbs Free Energy 0.172108 Eh
Sum of electronic and zero-point Energies -1530.177157 Eh
Sum of electronic and thermal Energies -1530.159337 Eh
Sum of electronic and thermal Enthalpies -1530.158393 Eh
Sum of electronic and thermal Free Energies -1530.227300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 0.4228 -4.0120 4.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4207 -102.2109 -98.2771 4.8302 0.2019 -2.6502

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