GENERAL INFO

Title: 000266479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29N3O2
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: -1282.98101752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6474 -1.0148 -2.2815 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3605 -169.1279 -168.4806 2.5774 11.8825 -1.6362

JOB |

Energies

Energy Value Units
SCF Done: -1282.98106131 Eh
Zero-point correction 0.488208 Eh
Thermal correction to Energy 0.515545 Eh
Thermal correction to Enthalpy 0.516489 Eh
Thermal correction to Gibbs Free Energy 0.429219 Eh
Sum of electronic and zero-point Energies -1282.492853 Eh
Sum of electronic and thermal Energies -1282.465517 Eh
Sum of electronic and thermal Enthalpies -1282.464572 Eh
Sum of electronic and thermal Free Energies -1282.551842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6174 -0.1504 -2.5124 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6588 -168.1982 -169.6615 -3.1822 -11.8039 0.3694

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