GENERAL INFO

Title: 000242366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146099
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: -1278.24411728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7356 9.3138 -0.0396 9.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7533 -194.8208 -157.8207 -17.9628 7.6018 -1.3494

JOB |

Energies

Energy Value Units
SCF Done: -1278.24419736 Eh
Zero-point correction 0.398861 Eh
Thermal correction to Energy 0.423687 Eh
Thermal correction to Enthalpy 0.424631 Eh
Thermal correction to Gibbs Free Energy 0.342279 Eh
Sum of electronic and zero-point Energies -1277.845336 Eh
Sum of electronic and thermal Energies -1277.820511 Eh
Sum of electronic and thermal Enthalpies -1277.819566 Eh
Sum of electronic and thermal Free Energies -1277.901918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1140 7.5391 -0.0873 9.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2956 -178.8518 -157.6188 -19.6549 6.4972 -4.0653

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