GENERAL INFO

Title: 000181360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -806.564174201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -0.8914 -0.7631 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0535 -113.5517 -118.6843 13.8465 5.2549 -1.3546

JOB |

Energies

Energy Value Units
SCF Done: -806.564164612 Eh
Zero-point correction 0.347331 Eh
Thermal correction to Energy 0.367063 Eh
Thermal correction to Enthalpy 0.368008 Eh
Thermal correction to Gibbs Free Energy 0.296643 Eh
Sum of electronic and zero-point Energies -806.216834 Eh
Sum of electronic and thermal Energies -806.197101 Eh
Sum of electronic and thermal Enthalpies -806.196157 Eh
Sum of electronic and thermal Free Energies -806.267521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 -1.1205 0.4810 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9923 -116.3869 -117.0417 -13.3667 5.4496 0.1980

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