GENERAL INFO

Title: 000054643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 O 2
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: -1281.81829493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5015 -2.2061 -0.5458 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5841 -173.9195 -168.5271 -5.9123 12.2649 3.9230

JOB |

Energies

Energy Value Units
SCF Done: -1281.81822487 Eh
Zero-point correction 0.466832 Eh
Thermal correction to Energy 0.493663 Eh
Thermal correction to Enthalpy 0.494607 Eh
Thermal correction to Gibbs Free Energy 0.404476 Eh
Sum of electronic and zero-point Energies -1281.351393 Eh
Sum of electronic and thermal Energies -1281.324562 Eh
Sum of electronic and thermal Enthalpies -1281.323618 Eh
Sum of electronic and thermal Free Energies -1281.413749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7580 2.1422 -0.5018 2.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6357 -175.5615 -168.8837 -6.6797 -11.7919 -5.4393

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