GENERAL INFO

Title: 000212506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N3O2
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: -1279.46483370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 0.6418 -0.7067 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6206 -165.3305 -178.3052 -16.6964 3.4582 2.3601

JOB |

Energies

Energy Value Units
SCF Done: -1279.46483528 Eh
Zero-point correction 0.419454 Eh
Thermal correction to Energy 0.446409 Eh
Thermal correction to Enthalpy 0.447353 Eh
Thermal correction to Gibbs Free Energy 0.358847 Eh
Sum of electronic and zero-point Energies -1279.045381 Eh
Sum of electronic and thermal Energies -1279.018426 Eh
Sum of electronic and thermal Enthalpies -1279.017482 Eh
Sum of electronic and thermal Free Energies -1279.105988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3213 -0.6290 0.7148 1.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4779 -165.4870 -178.3264 16.3061 -3.2980 2.2643

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