GENERAL INFO

Title: 000034886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.995528203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8941 4.8846 -1.2141 13.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2521 -94.2062 -111.3705 -28.4486 1.0609 4.9853

JOB |

Energies

Energy Value Units
SCF Done: -860.995484793 Eh
Zero-point correction 0.355704 Eh
Thermal correction to Energy 0.375540 Eh
Thermal correction to Enthalpy 0.376485 Eh
Thermal correction to Gibbs Free Energy 0.307035 Eh
Sum of electronic and zero-point Energies -860.639781 Eh
Sum of electronic and thermal Energies -860.619944 Eh
Sum of electronic and thermal Enthalpies -860.619000 Eh
Sum of electronic and thermal Free Energies -860.688450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9972 -4.0925 1.5172 12.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4694 -94.8974 -112.4172 24.9334 -2.5425 3.5228

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