GENERAL INFO

Title: 000182813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 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: -1298.89979875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 -1.2878 0.4098 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0845 -185.6222 -185.4623 41.2293 8.2880 -1.4002

JOB |

Energies

Energy Value Units
SCF Done: -1298.89978394 Eh
Zero-point correction 0.464453 Eh
Thermal correction to Energy 0.489905 Eh
Thermal correction to Enthalpy 0.490849 Eh
Thermal correction to Gibbs Free Energy 0.407263 Eh
Sum of electronic and zero-point Energies -1298.435331 Eh
Sum of electronic and thermal Energies -1298.409879 Eh
Sum of electronic and thermal Enthalpies -1298.408935 Eh
Sum of electronic and thermal Free Energies -1298.492521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2106 1.1264 0.7421 1.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4008 -187.1237 -184.8438 41.3918 2.7641 0.6153

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