GENERAL INFO

Title: 000264339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N3O2
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: -1278.27903574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.7716 2.3068 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8363 -154.3942 -178.2443 -0.0015 0.0045 -6.7480

JOB |

Energies

Energy Value Units
SCF Done: -1278.27902916 Eh
Zero-point correction 0.396424 Eh
Thermal correction to Energy 0.420906 Eh
Thermal correction to Enthalpy 0.421850 Eh
Thermal correction to Gibbs Free Energy 0.339353 Eh
Sum of electronic and zero-point Energies -1277.882605 Eh
Sum of electronic and thermal Energies -1277.858123 Eh
Sum of electronic and thermal Enthalpies -1277.857179 Eh
Sum of electronic and thermal Free Energies -1277.939676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.8745 2.2699 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8348 -155.1785 -177.6306 -0.0029 0.0058 -7.9696

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