GENERAL INFO

Title: 000277039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2
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: -918.535568407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2954 -3.7191 1.6116 6.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7775 -120.5792 -130.5017 14.9776 -5.2168 -3.6384

JOB |

Energies

Energy Value Units
SCF Done: -918.535574361 Eh
Zero-point correction 0.333710 Eh
Thermal correction to Energy 0.354557 Eh
Thermal correction to Enthalpy 0.355501 Eh
Thermal correction to Gibbs Free Energy 0.282228 Eh
Sum of electronic and zero-point Energies -918.201864 Eh
Sum of electronic and thermal Energies -918.181018 Eh
Sum of electronic and thermal Enthalpies -918.180073 Eh
Sum of electronic and thermal Free Energies -918.253346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3449 -3.9874 -0.0166 6.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0407 -118.6279 -131.6420 -16.1940 -0.0235 -0.0203

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