GENERAL INFO

Title: 000045417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.07878295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 1.6805 -0.3846 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6805 -142.0459 -131.9767 -7.1794 6.8934 4.3455

JOB |

Energies

Energy Value Units
SCF Done: -1019.07870730 Eh
Zero-point correction 0.409539 Eh
Thermal correction to Energy 0.432743 Eh
Thermal correction to Enthalpy 0.433687 Eh
Thermal correction to Gibbs Free Energy 0.352950 Eh
Sum of electronic and zero-point Energies -1018.669168 Eh
Sum of electronic and thermal Energies -1018.645964 Eh
Sum of electronic and thermal Enthalpies -1018.645020 Eh
Sum of electronic and thermal Free Energies -1018.725758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 1.7216 -0.2157 1.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9934 -142.1558 -130.6304 -7.9223 5.8678 2.6315

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