GENERAL INFO

Title: 000060857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -935.790223562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2115 -5.9786 3.1257 7.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9803 -116.4866 -128.6065 14.4673 -18.8230 13.6958

JOB |

Energies

Energy Value Units
SCF Done: -935.790187782 Eh
Zero-point correction 0.347883 Eh
Thermal correction to Energy 0.368192 Eh
Thermal correction to Enthalpy 0.369137 Eh
Thermal correction to Gibbs Free Energy 0.295422 Eh
Sum of electronic and zero-point Energies -935.442305 Eh
Sum of electronic and thermal Energies -935.421995 Eh
Sum of electronic and thermal Enthalpies -935.421051 Eh
Sum of electronic and thermal Free Energies -935.494766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6926 6.1730 -3.3930 7.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0007 -116.6902 -129.5552 -15.5395 18.3193 14.2228

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