GENERAL INFO

Title: 000182558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.451230317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 -2.1375 1.1775 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0039 -111.3273 -109.2406 -4.4339 -0.4232 -0.9135

JOB |

Energies

Energy Value Units
SCF Done: -752.451305424 Eh
Zero-point correction 0.357707 Eh
Thermal correction to Energy 0.374546 Eh
Thermal correction to Enthalpy 0.375490 Eh
Thermal correction to Gibbs Free Energy 0.315495 Eh
Sum of electronic and zero-point Energies -752.093599 Eh
Sum of electronic and thermal Energies -752.076760 Eh
Sum of electronic and thermal Enthalpies -752.075815 Eh
Sum of electronic and thermal Free Energies -752.135810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4872 -2.0979 -1.2648 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8061 -111.5237 -109.1788 4.0349 0.1954 0.9298

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