GENERAL INFO

Title: 000049945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1720.94547693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4687 -0.7902 1.7663 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2584 -124.6015 -123.4421 1.1136 9.4619 -8.7309

JOB |

Energies

Energy Value Units
SCF Done: -1720.94550954 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.289308 Eh
Thermal correction to Enthalpy 0.290252 Eh
Thermal correction to Gibbs Free Energy 0.214240 Eh
Sum of electronic and zero-point Energies -1720.677309 Eh
Sum of electronic and thermal Energies -1720.656202 Eh
Sum of electronic and thermal Enthalpies -1720.655258 Eh
Sum of electronic and thermal Free Energies -1720.731270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5197 -0.2809 -1.7624 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2214 -120.9708 -128.0627 -0.3379 8.7811 9.5005

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