GENERAL INFO

Title: 000080078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 2
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: -1590.56788550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 1.8268 -0.0412 1.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6972 -100.0202 -135.2672 5.3942 -0.3174 -0.9276

JOB |

Energies

Energy Value Units
SCF Done: -1590.56786663 Eh
Zero-point correction 0.248543 Eh
Thermal correction to Energy 0.266379 Eh
Thermal correction to Enthalpy 0.267323 Eh
Thermal correction to Gibbs Free Energy 0.198707 Eh
Sum of electronic and zero-point Energies -1590.319324 Eh
Sum of electronic and thermal Energies -1590.301488 Eh
Sum of electronic and thermal Enthalpies -1590.300544 Eh
Sum of electronic and thermal Free Energies -1590.369160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 -0.0605 1.8192 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9573 -135.2582 -99.1324 0.0864 2.8868 -1.1209

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