GENERAL INFO

Title: 000019647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -827.557077653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7061 1.5368 -0.1773 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6409 -107.7881 -115.7132 -4.8823 0.8977 -0.7947

JOB |

Energies

Energy Value Units
SCF Done: -827.557070233 Eh
Zero-point correction 0.361562 Eh
Thermal correction to Energy 0.378938 Eh
Thermal correction to Enthalpy 0.379882 Eh
Thermal correction to Gibbs Free Energy 0.315037 Eh
Sum of electronic and zero-point Energies -827.195509 Eh
Sum of electronic and thermal Energies -827.178132 Eh
Sum of electronic and thermal Enthalpies -827.177188 Eh
Sum of electronic and thermal Free Energies -827.242033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 -1.4938 -0.0732 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9576 -108.0567 -115.7938 4.8343 -0.1871 0.4109

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