GENERAL INFO

Title: 000154575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1950.49053220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3664 3.8506 1.2746 6.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7943 -160.0081 -160.8265 -4.3506 7.4181 1.6542

JOB |

Energies

Energy Value Units
SCF Done: -1950.49054944 Eh
Zero-point correction 0.326898 Eh
Thermal correction to Energy 0.350859 Eh
Thermal correction to Enthalpy 0.351804 Eh
Thermal correction to Gibbs Free Energy 0.269560 Eh
Sum of electronic and zero-point Energies -1950.163651 Eh
Sum of electronic and thermal Energies -1950.139690 Eh
Sum of electronic and thermal Enthalpies -1950.138746 Eh
Sum of electronic and thermal Free Energies -1950.220989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2107 -4.2526 0.1395 6.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3952 -159.3489 -161.7979 1.6875 -8.4919 0.6990

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