GENERAL INFO

Title: 000055215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 4 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: -1375.17496880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5494 0.4865 1.2271 2.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3925 -189.7470 -183.2661 3.3643 -5.8224 -13.0862

JOB |

Energies

Energy Value Units
SCF Done: -1375.17493521 Eh
Zero-point correction 0.488857 Eh
Thermal correction to Energy 0.517977 Eh
Thermal correction to Enthalpy 0.518922 Eh
Thermal correction to Gibbs Free Energy 0.425032 Eh
Sum of electronic and zero-point Energies -1374.686078 Eh
Sum of electronic and thermal Energies -1374.656958 Eh
Sum of electronic and thermal Enthalpies -1374.656014 Eh
Sum of electronic and thermal Free Energies -1374.749903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4227 0.6638 1.2954 2.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1972 -189.1799 -183.5412 -1.4185 -8.6810 -12.2064

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