GENERAL INFO

Title: 000089922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1821.29234993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1931 -1.8139 1.0539 3.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8759 -160.9206 -154.3654 -5.7174 -1.8369 3.3783

JOB |

Energies

Energy Value Units
SCF Done: -1821.29233347 Eh
Zero-point correction 0.328999 Eh
Thermal correction to Energy 0.352114 Eh
Thermal correction to Enthalpy 0.353058 Eh
Thermal correction to Gibbs Free Energy 0.270533 Eh
Sum of electronic and zero-point Energies -1820.963335 Eh
Sum of electronic and thermal Energies -1820.940220 Eh
Sum of electronic and thermal Enthalpies -1820.939275 Eh
Sum of electronic and thermal Free Energies -1821.021800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1332 2.1499 0.1877 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4312 -161.6881 -152.7511 -7.1777 4.3412 -0.0509

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