GENERAL INFO

Title: 000036390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -979.384904830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0933 -0.0058 1.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0697 -132.9342 -152.3670 -0.0008 -0.0225 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -979.384904841 Eh
Zero-point correction 0.432324 Eh
Thermal correction to Energy 0.456576 Eh
Thermal correction to Enthalpy 0.457520 Eh
Thermal correction to Gibbs Free Energy 0.381506 Eh
Sum of electronic and zero-point Energies -978.952580 Eh
Sum of electronic and thermal Energies -978.928329 Eh
Sum of electronic and thermal Enthalpies -978.927384 Eh
Sum of electronic and thermal Free Energies -979.003399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0933 -0.0067 1.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0702 -133.0530 -152.3666 -0.0004 -0.1528 -0.0104

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