GENERAL INFO

Title: 000002396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1334.79673145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3229 -4.2843 -2.9349 7.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4990 -183.1614 -166.3610 2.5409 4.6290 9.0205

JOB |

Energies

Energy Value Units
SCF Done: -1334.79677054 Eh
Zero-point correction 0.438657 Eh
Thermal correction to Energy 0.465947 Eh
Thermal correction to Enthalpy 0.466891 Eh
Thermal correction to Gibbs Free Energy 0.378887 Eh
Sum of electronic and zero-point Energies -1334.358114 Eh
Sum of electronic and thermal Energies -1334.330824 Eh
Sum of electronic and thermal Enthalpies -1334.329880 Eh
Sum of electronic and thermal Free Energies -1334.417883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0258 -3.8099 -2.1157 7.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7309 -168.2825 -178.7025 7.4067 -0.7639 10.0802

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