GENERAL INFO

Title: 000191001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 3
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: -917.588894653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0964 -3.2724 1.9052 4.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1954 -124.9427 -118.0905 -14.2061 7.6866 -3.3952

JOB |

Energies

Energy Value Units
SCF Done: -917.588866257 Eh
Zero-point correction 0.326868 Eh
Thermal correction to Energy 0.346703 Eh
Thermal correction to Enthalpy 0.347647 Eh
Thermal correction to Gibbs Free Energy 0.277039 Eh
Sum of electronic and zero-point Energies -917.261998 Eh
Sum of electronic and thermal Energies -917.242163 Eh
Sum of electronic and thermal Enthalpies -917.241219 Eh
Sum of electronic and thermal Free Energies -917.311827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8495 3.8521 -0.6868 4.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7320 -117.2594 -123.9955 -17.7201 4.3265 3.1258

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