GENERAL INFO

Title: 000131012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75387
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: -843.460412178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9848 1.7213 3.7587 6.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4750 -119.0622 -117.1600 0.5919 0.5264 -0.5720

JOB |

Energies

Energy Value Units
SCF Done: -843.460416854 Eh
Zero-point correction 0.330191 Eh
Thermal correction to Energy 0.350257 Eh
Thermal correction to Enthalpy 0.351201 Eh
Thermal correction to Gibbs Free Energy 0.282161 Eh
Sum of electronic and zero-point Energies -843.130226 Eh
Sum of electronic and thermal Energies -843.110160 Eh
Sum of electronic and thermal Enthalpies -843.109215 Eh
Sum of electronic and thermal Free Energies -843.178256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0228 4.0372 0.6364 6.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2538 -117.6976 -118.6967 -0.0122 0.2255 -1.1007

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