GENERAL INFO

Title: 000044676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -946.277913612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 1.3253 -0.8570 1.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4709 -131.4728 -147.7184 -0.2016 6.5421 -1.2444

JOB |

Energies

Energy Value Units
SCF Done: -946.277858830 Eh
Zero-point correction 0.448109 Eh
Thermal correction to Energy 0.472002 Eh
Thermal correction to Enthalpy 0.472946 Eh
Thermal correction to Gibbs Free Energy 0.395480 Eh
Sum of electronic and zero-point Energies -945.829750 Eh
Sum of electronic and thermal Energies -945.805857 Eh
Sum of electronic and thermal Enthalpies -945.804913 Eh
Sum of electronic and thermal Free Energies -945.882379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 -1.2665 -0.9256 1.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3708 -131.9231 -147.6669 -0.2074 -6.2817 2.3473

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