GENERAL INFO

Title: 000146427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1020.24238590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 2.1285 2.4154 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2632 -128.1878 -151.4006 -1.3763 -1.7528 1.1869

JOB |

Energies

Energy Value Units
SCF Done: -1020.24235703 Eh
Zero-point correction 0.429728 Eh
Thermal correction to Energy 0.453530 Eh
Thermal correction to Enthalpy 0.454474 Eh
Thermal correction to Gibbs Free Energy 0.376642 Eh
Sum of electronic and zero-point Energies -1019.812629 Eh
Sum of electronic and thermal Energies -1019.788827 Eh
Sum of electronic and thermal Enthalpies -1019.787883 Eh
Sum of electronic and thermal Free Energies -1019.865715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2564 1.6475 -2.7643 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3147 -129.5156 -149.9498 0.8276 -1.8013 -5.2279

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