GENERAL INFO

Title: 000246942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2
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: -1338.16493259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0876 1.4594 -0.0004 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6179 -173.8047 -117.4698 -5.3567 -0.0176 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1338.16496220 Eh
Zero-point correction 0.265809 Eh
Thermal correction to Energy 0.282884 Eh
Thermal correction to Enthalpy 0.283828 Eh
Thermal correction to Gibbs Free Energy 0.219143 Eh
Sum of electronic and zero-point Energies -1337.899153 Eh
Sum of electronic and thermal Energies -1337.882078 Eh
Sum of electronic and thermal Enthalpies -1337.881134 Eh
Sum of electronic and thermal Free Energies -1337.945819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 1.2952 -0.0008 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3948 -174.3986 -117.4708 -3.0998 -0.0249 -0.0398

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