GENERAL INFO

Title: 000154558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.411527028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 -0.0366 -4.1229 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8247 -111.0694 -119.5752 -1.7406 -7.4229 7.0088

JOB |

Energies

Energy Value Units
SCF Done: -843.411475760 Eh
Zero-point correction 0.332141 Eh
Thermal correction to Energy 0.350369 Eh
Thermal correction to Enthalpy 0.351313 Eh
Thermal correction to Gibbs Free Energy 0.282247 Eh
Sum of electronic and zero-point Energies -843.079335 Eh
Sum of electronic and thermal Energies -843.061107 Eh
Sum of electronic and thermal Enthalpies -843.060163 Eh
Sum of electronic and thermal Free Energies -843.129229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 -0.2565 -4.0444 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0005 -112.0485 -119.5927 -1.9327 6.0189 -7.6749

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