GENERAL INFO

Title: 000039294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -999.221790403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -1.9828 -1.9792 2.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2242 -137.4661 -141.8667 -4.1772 -3.2942 0.8291

JOB |

Energies

Energy Value Units
SCF Done: -999.221747821 Eh
Zero-point correction 0.421787 Eh
Thermal correction to Energy 0.445037 Eh
Thermal correction to Enthalpy 0.445981 Eh
Thermal correction to Gibbs Free Energy 0.365490 Eh
Sum of electronic and zero-point Energies -998.799961 Eh
Sum of electronic and thermal Energies -998.776711 Eh
Sum of electronic and thermal Enthalpies -998.775767 Eh
Sum of electronic and thermal Free Energies -998.856258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 2.2153 1.7344 2.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7450 -137.1789 -142.1142 3.9916 2.4288 0.2705

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