GENERAL INFO

Title: 000160113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 2 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1896.11015043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3465 2.3714 -0.1622 7.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2232 -149.5019 -166.8935 6.5240 -1.9507 8.6041

JOB |

Energies

Energy Value Units
SCF Done: -1896.11010585 Eh
Zero-point correction 0.385224 Eh
Thermal correction to Energy 0.409800 Eh
Thermal correction to Enthalpy 0.410744 Eh
Thermal correction to Gibbs Free Energy 0.325901 Eh
Sum of electronic and zero-point Energies -1895.724882 Eh
Sum of electronic and thermal Energies -1895.700306 Eh
Sum of electronic and thermal Enthalpies -1895.699362 Eh
Sum of electronic and thermal Free Energies -1895.784204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4192 1.8771 0.7623 11.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2165 -153.3259 -163.4725 5.7115 1.7356 11.1981

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