GENERAL INFO

Title: 000244902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148870
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: -1801.40686011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 -0.3126 0.7681 1.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4396 -147.1327 -146.2137 13.3034 4.7820 17.1910

JOB |

Energies

Energy Value Units
SCF Done: -1801.40684995 Eh
Zero-point correction 0.340382 Eh
Thermal correction to Energy 0.363339 Eh
Thermal correction to Enthalpy 0.364283 Eh
Thermal correction to Gibbs Free Energy 0.284481 Eh
Sum of electronic and zero-point Energies -1801.066468 Eh
Sum of electronic and thermal Energies -1801.043511 Eh
Sum of electronic and thermal Enthalpies -1801.042567 Eh
Sum of electronic and thermal Free Energies -1801.122368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 0.1568 0.8323 1.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6839 -140.5342 -152.9070 13.8668 -1.5360 -16.3374

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