GENERAL INFO

Title: 000254280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21Cl2N3O
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: -1780.57124277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 5.4326 2.2251 5.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9967 -166.8295 -146.0819 -15.7467 -2.6202 -2.1190

JOB |

Energies

Energy Value Units
SCF Done: -1780.57123388 Eh
Zero-point correction 0.347200 Eh
Thermal correction to Energy 0.369728 Eh
Thermal correction to Enthalpy 0.370672 Eh
Thermal correction to Gibbs Free Energy 0.290104 Eh
Sum of electronic and zero-point Energies -1780.224033 Eh
Sum of electronic and thermal Energies -1780.201506 Eh
Sum of electronic and thermal Enthalpies -1780.200562 Eh
Sum of electronic and thermal Free Energies -1780.281130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2999 5.3054 2.5054 5.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2843 -168.3540 -146.4047 -18.4147 -4.8427 -3.6901

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