GENERAL INFO

Title: 000239108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O2
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: -1228.94526680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1328 -4.7862 -3.5304 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2062 -173.4835 -161.9557 11.0167 1.9579 -5.5415

JOB |

Energies

Energy Value Units
SCF Done: -1228.94522827 Eh
Zero-point correction 0.490924 Eh
Thermal correction to Energy 0.520808 Eh
Thermal correction to Enthalpy 0.521752 Eh
Thermal correction to Gibbs Free Energy 0.426287 Eh
Sum of electronic and zero-point Energies -1228.454304 Eh
Sum of electronic and thermal Energies -1228.424421 Eh
Sum of electronic and thermal Enthalpies -1228.423477 Eh
Sum of electronic and thermal Free Energies -1228.518941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2919 4.7905 3.5148 5.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4700 -174.3609 -162.0337 -9.0904 -1.7281 -5.6002

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