GENERAL INFO

Title: 000017986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 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: -1095.37249776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 -0.7488 -0.6920 1.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2281 -147.9223 -140.4470 0.8012 -0.0642 0.8745

JOB |

Energies

Energy Value Units
SCF Done: -1095.37238764 Eh
Zero-point correction 0.432800 Eh
Thermal correction to Energy 0.457978 Eh
Thermal correction to Enthalpy 0.458922 Eh
Thermal correction to Gibbs Free Energy 0.374873 Eh
Sum of electronic and zero-point Energies -1094.939588 Eh
Sum of electronic and thermal Energies -1094.914410 Eh
Sum of electronic and thermal Enthalpies -1094.913466 Eh
Sum of electronic and thermal Free Energies -1094.997514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 0.5680 -0.8366 1.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2136 -147.8830 -140.2210 0.2525 0.0549 0.6782

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