GENERAL INFO

Title: 000180549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 4
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: -1685.50776107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3077 3.0051 -1.5718 8.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4317 -165.9904 -197.4372 13.0068 -1.8376 -0.6428

JOB |

Energies

Energy Value Units
SCF Done: -1685.50772208 Eh
Zero-point correction 0.493738 Eh
Thermal correction to Energy 0.522831 Eh
Thermal correction to Enthalpy 0.523775 Eh
Thermal correction to Gibbs Free Energy 0.431291 Eh
Sum of electronic and zero-point Energies -1685.013984 Eh
Sum of electronic and thermal Energies -1684.984891 Eh
Sum of electronic and thermal Enthalpies -1684.983947 Eh
Sum of electronic and thermal Free Energies -1685.076431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5831 8.2266 -0.1844 8.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7900 -170.8121 -197.8394 -13.4004 -0.2381 -4.8727

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