GENERAL INFO

Title: 000207974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -918.504358241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8333 -2.9996 2.0762 4.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6313 -122.1037 -124.6091 -0.8231 2.6098 0.1546

JOB |

Energies

Energy Value Units
SCF Done: -918.504251016 Eh
Zero-point correction 0.337869 Eh
Thermal correction to Energy 0.355836 Eh
Thermal correction to Enthalpy 0.356780 Eh
Thermal correction to Gibbs Free Energy 0.290136 Eh
Sum of electronic and zero-point Energies -918.166382 Eh
Sum of electronic and thermal Energies -918.148415 Eh
Sum of electronic and thermal Enthalpies -918.147471 Eh
Sum of electronic and thermal Free Energies -918.214115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 3.6787 -0.1980 4.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0740 -122.8895 -123.6810 -3.2154 -1.8316 -1.0747

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