GENERAL INFO

Title: 000151780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 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: -1226.13063561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5332 -1.4590 0.8354 8.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0480 -199.1332 -181.4601 -18.5496 4.7361 0.3846

JOB |

Energies

Energy Value Units
SCF Done: -1226.13047326 Eh
Zero-point correction 0.504049 Eh
Thermal correction to Energy 0.530674 Eh
Thermal correction to Enthalpy 0.531618 Eh
Thermal correction to Gibbs Free Energy 0.445032 Eh
Sum of electronic and zero-point Energies -1225.626424 Eh
Sum of electronic and thermal Energies -1225.599799 Eh
Sum of electronic and thermal Enthalpies -1225.598855 Eh
Sum of electronic and thermal Free Energies -1225.685442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2785 -4.7341 0.5065 8.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5845 -182.2197 -181.6274 -22.4084 3.2839 -1.4830

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