GENERAL INFO

Title: 000063948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 5 O 2
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: -1466.17419848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 1.1600 -1.3969 1.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8640 -171.8776 -198.5692 -0.4605 5.6451 7.1193

JOB |

Energies

Energy Value Units
SCF Done: -1466.17426307 Eh
Zero-point correction 0.467875 Eh
Thermal correction to Energy 0.495904 Eh
Thermal correction to Enthalpy 0.496849 Eh
Thermal correction to Gibbs Free Energy 0.407356 Eh
Sum of electronic and zero-point Energies -1465.706388 Eh
Sum of electronic and thermal Energies -1465.678359 Eh
Sum of electronic and thermal Enthalpies -1465.677415 Eh
Sum of electronic and thermal Free Energies -1465.766907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1843 1.2751 1.2798 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0849 -173.2259 -196.0812 0.3760 5.6239 -9.0135

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