GENERAL INFO

Title: 000249419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18Cl2N2
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: -2067.57482325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.8757 -1.5639 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9394 -201.0860 -180.0976 -0.0006 0.0068 2.9372

JOB |

Energies

Energy Value Units
SCF Done: -2067.57481803 Eh
Zero-point correction 0.365678 Eh
Thermal correction to Energy 0.391327 Eh
Thermal correction to Enthalpy 0.392271 Eh
Thermal correction to Gibbs Free Energy 0.305924 Eh
Sum of electronic and zero-point Energies -2067.209140 Eh
Sum of electronic and thermal Energies -2067.183491 Eh
Sum of electronic and thermal Enthalpies -2067.182547 Eh
Sum of electronic and thermal Free Energies -2067.268894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7897 0.0984 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9329 -180.8198 -199.3410 -0.0002 -0.0003 6.4137

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