GENERAL INFO

Title: 000163912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 2 N 3 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: -1931.53572852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5763 -1.7757 -2.5592 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6313 -177.6973 -153.5037 10.2418 -7.3373 5.6939

JOB |

Energies

Energy Value Units
SCF Done: -1931.53570414 Eh
Zero-point correction 0.346583 Eh
Thermal correction to Energy 0.369736 Eh
Thermal correction to Enthalpy 0.370681 Eh
Thermal correction to Gibbs Free Energy 0.290927 Eh
Sum of electronic and zero-point Energies -1931.189121 Eh
Sum of electronic and thermal Energies -1931.165968 Eh
Sum of electronic and thermal Enthalpies -1931.165024 Eh
Sum of electronic and thermal Free Energies -1931.244777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6871 2.3554 1.8907 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0316 -172.2238 -158.2453 -9.1370 8.9444 12.0186

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