GENERAL INFO

Title: 000017331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 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: -1515.42941587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 2.6633 0.0133 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9035 -107.0530 -111.2566 -6.9727 -0.0466 0.0299

JOB |

Energies

Energy Value Units
SCF Done: -1515.42941969 Eh
Zero-point correction 0.244819 Eh
Thermal correction to Energy 0.262156 Eh
Thermal correction to Enthalpy 0.263100 Eh
Thermal correction to Gibbs Free Energy 0.196464 Eh
Sum of electronic and zero-point Energies -1515.184601 Eh
Sum of electronic and thermal Energies -1515.167264 Eh
Sum of electronic and thermal Enthalpies -1515.166320 Eh
Sum of electronic and thermal Free Energies -1515.232956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7018 2.7103 0.0033 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3370 -107.3554 -111.2569 7.8019 0.0047 -0.0043

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