GENERAL INFO

Title: 000155078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 2 N 3 O 2
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: -1854.54466086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0963 3.7147 1.5045 6.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7953 -146.3914 -152.7887 -5.4496 -0.9485 3.9579

JOB |

Energies

Energy Value Units
SCF Done: -1854.54470278 Eh
Zero-point correction 0.328669 Eh
Thermal correction to Energy 0.351000 Eh
Thermal correction to Enthalpy 0.351945 Eh
Thermal correction to Gibbs Free Energy 0.275992 Eh
Sum of electronic and zero-point Energies -1854.216034 Eh
Sum of electronic and thermal Energies -1854.193702 Eh
Sum of electronic and thermal Enthalpies -1854.192758 Eh
Sum of electronic and thermal Free Energies -1854.268711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2569 -3.4828 1.5061 6.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5891 -144.4889 -152.0931 -3.9922 -0.0661 -5.1361

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