GENERAL INFO

Title: 000182397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -916.449485645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 -0.5378 -0.8195 1.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4270 -122.8156 -121.2745 6.2945 2.2593 -5.0861

JOB |

Energies

Energy Value Units
SCF Done: -916.449458748 Eh
Zero-point correction 0.306227 Eh
Thermal correction to Energy 0.325022 Eh
Thermal correction to Enthalpy 0.325966 Eh
Thermal correction to Gibbs Free Energy 0.257630 Eh
Sum of electronic and zero-point Energies -916.143232 Eh
Sum of electronic and thermal Energies -916.124437 Eh
Sum of electronic and thermal Enthalpies -916.123493 Eh
Sum of electronic and thermal Free Energies -916.191829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0141 -0.5439 -0.8429 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9482 -121.2790 -122.0815 6.7716 2.9564 -5.0283

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