GENERAL INFO

Title: 000261099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15ClIN3O
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: -1556.80093185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2911 -2.3638 1.0274 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7043 -188.6179 -179.4057 15.6340 0.9969 3.1661

JOB |

Energies

Energy Value Units
SCF Done: -1556.80085468 Eh
Zero-point correction 0.311338 Eh
Thermal correction to Energy 0.335720 Eh
Thermal correction to Enthalpy 0.336664 Eh
Thermal correction to Gibbs Free Energy 0.250626 Eh
Sum of electronic and zero-point Energies -1556.489517 Eh
Sum of electronic and thermal Energies -1556.465135 Eh
Sum of electronic and thermal Enthalpies -1556.464191 Eh
Sum of electronic and thermal Free Energies -1556.550229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5587 1.9083 -0.7954 5.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0186 -183.8243 -178.4246 -15.3128 -4.5578 1.7303

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