GENERAL INFO

Title: 000052603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 5 O 1
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: -1351.75587305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6282 6.4294 1.7414 6.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9502 -153.5115 -191.1384 -4.2197 7.1850 1.1279

JOB |

Energies

Energy Value Units
SCF Done: -1351.75588635 Eh
Zero-point correction 0.435009 Eh
Thermal correction to Energy 0.461940 Eh
Thermal correction to Enthalpy 0.462884 Eh
Thermal correction to Gibbs Free Energy 0.373119 Eh
Sum of electronic and zero-point Energies -1351.320878 Eh
Sum of electronic and thermal Energies -1351.293947 Eh
Sum of electronic and thermal Enthalpies -1351.293002 Eh
Sum of electronic and thermal Free Energies -1351.382767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7194 6.4307 -1.6461 6.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0185 -155.1971 -191.0474 4.6301 6.9897 -0.4667

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