GENERAL INFO

Title: 000060461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1076.74011499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4741 0.0225 3.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8603 -140.9114 -160.1732 -0.0064 -0.9065 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -1076.74011791 Eh
Zero-point correction 0.469440 Eh
Thermal correction to Energy 0.496742 Eh
Thermal correction to Enthalpy 0.497686 Eh
Thermal correction to Gibbs Free Energy 0.407699 Eh
Sum of electronic and zero-point Energies -1076.270678 Eh
Sum of electronic and thermal Energies -1076.243376 Eh
Sum of electronic and thermal Enthalpies -1076.242432 Eh
Sum of electronic and thermal Free Energies -1076.332419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.4742 0.0011 3.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8500 -140.9344 -160.1841 -0.0014 0.0414 0.0199

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