GENERAL INFO

Title: 000176812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 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: -1492.12706968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6418 -0.4071 -2.4743 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3258 -103.5179 -99.6020 -0.2318 7.2073 4.8937

JOB |

Energies

Energy Value Units
SCF Done: -1492.12706530 Eh
Zero-point correction 0.202476 Eh
Thermal correction to Energy 0.219001 Eh
Thermal correction to Enthalpy 0.219945 Eh
Thermal correction to Gibbs Free Energy 0.156216 Eh
Sum of electronic and zero-point Energies -1491.924589 Eh
Sum of electronic and thermal Energies -1491.908064 Eh
Sum of electronic and thermal Enthalpies -1491.907120 Eh
Sum of electronic and thermal Free Energies -1491.970850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6746 -1.2527 -2.1156 4.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4251 -99.5755 -103.7907 2.7312 7.1608 4.7262

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