GENERAL INFO

Title: 000048250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.32061925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.3814 1.5336 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3674 -140.8595 -144.0216 4.1123 1.2007 3.9804

JOB |

Energies

Energy Value Units
SCF Done: -1058.32059817 Eh
Zero-point correction 0.439186 Eh
Thermal correction to Energy 0.462623 Eh
Thermal correction to Enthalpy 0.463567 Eh
Thermal correction to Gibbs Free Energy 0.382778 Eh
Sum of electronic and zero-point Energies -1057.881412 Eh
Sum of electronic and thermal Energies -1057.857975 Eh
Sum of electronic and thermal Enthalpies -1057.857031 Eh
Sum of electronic and thermal Free Energies -1057.937820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 0.4565 -1.5127 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4338 -141.1685 -143.6789 -3.8973 -1.7576 4.1249

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