GENERAL INFO

Title: 000258325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28N2O
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: -1152.58747640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 0.9715 0.3120 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7556 -159.0866 -157.5370 -2.0119 -1.7108 -2.7404

JOB |

Energies

Energy Value Units
SCF Done: -1152.58748293 Eh
Zero-point correction 0.469478 Eh
Thermal correction to Energy 0.494543 Eh
Thermal correction to Enthalpy 0.495487 Eh
Thermal correction to Gibbs Free Energy 0.409478 Eh
Sum of electronic and zero-point Energies -1152.118005 Eh
Sum of electronic and thermal Energies -1152.092940 Eh
Sum of electronic and thermal Enthalpies -1152.091996 Eh
Sum of electronic and thermal Free Energies -1152.178005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 0.9314 -0.3563 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5456 -158.9400 -157.7127 2.4220 -1.6528 2.7938

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