GENERAL INFO

Title: 000028381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1019.03663861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3292 -0.5488 -0.8929 2.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6531 -129.1139 -139.7065 -12.1474 4.3867 -1.7710

JOB |

Energies

Energy Value Units
SCF Done: -1019.03672982 Eh
Zero-point correction 0.410457 Eh
Thermal correction to Energy 0.432761 Eh
Thermal correction to Enthalpy 0.433705 Eh
Thermal correction to Gibbs Free Energy 0.358600 Eh
Sum of electronic and zero-point Energies -1018.626272 Eh
Sum of electronic and thermal Energies -1018.603969 Eh
Sum of electronic and thermal Enthalpies -1018.603025 Eh
Sum of electronic and thermal Free Energies -1018.678130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3913 0.1839 0.8784 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9569 -133.8260 -139.6030 12.7201 -5.6891 -1.4251

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