GENERAL INFO

Title: 000268136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O
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: -1001.55782920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 1.6486 -1.1627 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7251 -146.3233 -139.7579 -4.4939 -9.8889 -1.6429

JOB |

Energies

Energy Value Units
SCF Done: -1001.55785506 Eh
Zero-point correction 0.464840 Eh
Thermal correction to Energy 0.490315 Eh
Thermal correction to Enthalpy 0.491260 Eh
Thermal correction to Gibbs Free Energy 0.405132 Eh
Sum of electronic and zero-point Energies -1001.093015 Eh
Sum of electronic and thermal Energies -1001.067540 Eh
Sum of electronic and thermal Enthalpies -1001.066595 Eh
Sum of electronic and thermal Free Energies -1001.152723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1882 -1.6242 -1.1896 2.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5369 -146.9698 -141.4481 -2.9759 9.5306 2.7287

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