GENERAL INFO

Title: 000212255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.433666841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 2.6575 -0.4409 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6001 -116.7329 -122.5893 7.2038 -3.4474 -5.0471

JOB |

Energies

Energy Value Units
SCF Done: -916.433462912 Eh
Zero-point correction 0.310218 Eh
Thermal correction to Energy 0.326735 Eh
Thermal correction to Enthalpy 0.327679 Eh
Thermal correction to Gibbs Free Energy 0.265523 Eh
Sum of electronic and zero-point Energies -916.123245 Eh
Sum of electronic and thermal Energies -916.106728 Eh
Sum of electronic and thermal Enthalpies -916.105784 Eh
Sum of electronic and thermal Free Energies -916.167940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4645 2.5586 0.8294 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8184 -117.7340 -120.7575 -7.6936 -3.6723 6.4252

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