GENERAL INFO

Title: 000280874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21ClN2
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: -1647.44317136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1103 0.1326 0.0553 0.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6049 -175.8246 -180.2609 -16.6129 2.7387 12.0741

JOB |

Energies

Energy Value Units
SCF Done: -1647.44309165 Eh
Zero-point correction 0.404886 Eh
Thermal correction to Energy 0.430516 Eh
Thermal correction to Enthalpy 0.431460 Eh
Thermal correction to Gibbs Free Energy 0.343350 Eh
Sum of electronic and zero-point Energies -1647.038205 Eh
Sum of electronic and thermal Energies -1647.012576 Eh
Sum of electronic and thermal Enthalpies -1647.011632 Eh
Sum of electronic and thermal Free Energies -1647.099741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 -0.1199 -0.0698 0.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1176 -173.7370 -178.9203 16.6596 -2.5460 10.6408

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