GENERAL INFO

Title: 000099949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 N 2 O 1
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: -1915.57818517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5385 0.4282 0.4916 0.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4791 -174.1463 -164.5255 -17.6479 -1.3661 4.0542

JOB |

Energies

Energy Value Units
SCF Done: -1915.57812814 Eh
Zero-point correction 0.360566 Eh
Thermal correction to Energy 0.383941 Eh
Thermal correction to Enthalpy 0.384885 Eh
Thermal correction to Gibbs Free Energy 0.305449 Eh
Sum of electronic and zero-point Energies -1915.217562 Eh
Sum of electronic and thermal Energies -1915.194187 Eh
Sum of electronic and thermal Enthalpies -1915.193243 Eh
Sum of electronic and thermal Free Energies -1915.272679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 0.5704 -0.3509 0.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3754 -172.7767 -167.4643 18.6661 3.3601 -6.0765

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