GENERAL INFO

Title: 000002326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 1
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: -945.100850813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6788 1.8048 0.2837 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4920 -133.6093 -136.4025 0.5885 3.6058 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -945.100803007 Eh
Zero-point correction 0.429517 Eh
Thermal correction to Energy 0.451046 Eh
Thermal correction to Enthalpy 0.451990 Eh
Thermal correction to Gibbs Free Energy 0.376133 Eh
Sum of electronic and zero-point Energies -944.671286 Eh
Sum of electronic and thermal Energies -944.649757 Eh
Sum of electronic and thermal Enthalpies -944.648813 Eh
Sum of electronic and thermal Free Energies -944.724670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5484 -1.6766 0.9749 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3337 -134.4437 -135.3998 -0.7836 -3.7518 -1.3670

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