GENERAL INFO

Title: 000269060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N2O2
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: -1876.57547141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 4.9898 -0.7862 5.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0667 -163.9296 -157.5656 -6.5213 0.6847 -7.3797

JOB |

Energies

Energy Value Units
SCF Done: -1876.57547667 Eh
Zero-point correction 0.347098 Eh
Thermal correction to Energy 0.371045 Eh
Thermal correction to Enthalpy 0.371989 Eh
Thermal correction to Gibbs Free Energy 0.288935 Eh
Sum of electronic and zero-point Energies -1876.228379 Eh
Sum of electronic and thermal Energies -1876.204432 Eh
Sum of electronic and thermal Enthalpies -1876.203488 Eh
Sum of electronic and thermal Free Energies -1876.286541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 -4.8883 1.2725 5.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6326 -165.2715 -156.0240 9.5840 -2.1097 -6.9080

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