GENERAL INFO

Title: 000154265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3
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: -1055.44220089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1824 0.5452 0.1687 0.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3342 -134.2468 -157.2880 -5.3894 -3.8054 -5.0575

JOB |

Energies

Energy Value Units
SCF Done: -1055.44218232 Eh
Zero-point correction 0.443556 Eh
Thermal correction to Energy 0.467316 Eh
Thermal correction to Enthalpy 0.468260 Eh
Thermal correction to Gibbs Free Energy 0.387299 Eh
Sum of electronic and zero-point Energies -1054.998626 Eh
Sum of electronic and thermal Energies -1054.974866 Eh
Sum of electronic and thermal Enthalpies -1054.973922 Eh
Sum of electronic and thermal Free Energies -1055.054883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -0.4530 0.3334 0.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7247 -133.8995 -158.1375 -3.9023 5.1034 -2.7944

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