GENERAL INFO

Title: 000210017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -943.920221697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 1.7525 -0.0050 1.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8621 -125.8595 -136.7640 0.6369 3.6703 -0.1935

JOB |

Energies

Energy Value Units
SCF Done: -943.920225804 Eh
Zero-point correction 0.407102 Eh
Thermal correction to Energy 0.427631 Eh
Thermal correction to Enthalpy 0.428575 Eh
Thermal correction to Gibbs Free Energy 0.357963 Eh
Sum of electronic and zero-point Energies -943.513124 Eh
Sum of electronic and thermal Energies -943.492595 Eh
Sum of electronic and thermal Enthalpies -943.491650 Eh
Sum of electronic and thermal Free Energies -943.562262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5087 -1.8002 0.0276 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6723 -125.8982 -136.8451 -0.3695 -3.6326 0.0324

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