GENERAL INFO

Title: 000269064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N2O
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: -1801.44672893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5215 -4.1791 -0.5273 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2627 -154.8489 -151.4290 6.3959 -2.2619 6.0695

JOB |

Energies

Energy Value Units
SCF Done: -1801.44674869 Eh
Zero-point correction 0.342831 Eh
Thermal correction to Energy 0.365700 Eh
Thermal correction to Enthalpy 0.366644 Eh
Thermal correction to Gibbs Free Energy 0.286220 Eh
Sum of electronic and zero-point Energies -1801.103918 Eh
Sum of electronic and thermal Energies -1801.081049 Eh
Sum of electronic and thermal Enthalpies -1801.080105 Eh
Sum of electronic and thermal Free Energies -1801.160529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7238 -4.0221 -0.3239 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4124 -153.4068 -151.6218 9.1760 -2.2661 6.0353

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