GENERAL INFO

Title: 000071866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 7
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1388.00388692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3745 -2.0503 0.0123 7.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
93.1970 -83.8903 -187.3958 1.3631 11.3203 -8.5899

JOB |

Energies

Energy Value Units
SCF Done: -1388.00388319 Eh
Zero-point correction 0.491705 Eh
Thermal correction to Energy 0.520704 Eh
Thermal correction to Enthalpy 0.521649 Eh
Thermal correction to Gibbs Free Energy 0.432243 Eh
Sum of electronic and zero-point Energies -1387.512178 Eh
Sum of electronic and thermal Energies -1387.483179 Eh
Sum of electronic and thermal Enthalpies -1387.482235 Eh
Sum of electronic and thermal Free Energies -1387.571640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3525 1.3501 -0.6761 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
92.1678 -83.4735 -188.4408 -1.0240 -2.9805 -2.1042

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