GENERAL INFO

Title: 000034585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -881.706953529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 2.0114 2.3725 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1604 -117.4336 -121.5044 -5.6136 1.4810 2.5341

JOB |

Energies

Energy Value Units
SCF Done: -881.706978013 Eh
Zero-point correction 0.355496 Eh
Thermal correction to Energy 0.374217 Eh
Thermal correction to Enthalpy 0.375161 Eh
Thermal correction to Gibbs Free Energy 0.307391 Eh
Sum of electronic and zero-point Energies -881.351482 Eh
Sum of electronic and thermal Energies -881.332761 Eh
Sum of electronic and thermal Enthalpies -881.331817 Eh
Sum of electronic and thermal Free Energies -881.399587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 2.8603 1.2317 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5048 -115.9143 -122.6528 -4.1807 4.1769 -0.2280

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