GENERAL INFO

Title: 000015346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1074.33498483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3777 -0.9896 2.4476 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6031 -139.2238 -148.9634 12.3919 -9.7529 4.4399

JOB |

Energies

Energy Value Units
SCF Done: -1074.33505104 Eh
Zero-point correction 0.428640 Eh
Thermal correction to Energy 0.451821 Eh
Thermal correction to Enthalpy 0.452765 Eh
Thermal correction to Gibbs Free Energy 0.371710 Eh
Sum of electronic and zero-point Energies -1073.906411 Eh
Sum of electronic and thermal Energies -1073.883230 Eh
Sum of electronic and thermal Enthalpies -1073.882286 Eh
Sum of electronic and thermal Free Energies -1073.963341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 -0.5161 -2.4589 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4611 -134.7699 -149.1738 -1.8409 -11.1849 -1.2565

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