GENERAL INFO

Title: 000293529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.225236595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8237 3.7701 0.9005 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7473 -101.8337 -115.6683 -13.4842 -12.3543 7.5615

JOB |

Energies

Energy Value Units
SCF Done: -840.225215873 Eh
Zero-point correction 0.293248 Eh
Thermal correction to Energy 0.311905 Eh
Thermal correction to Enthalpy 0.312849 Eh
Thermal correction to Gibbs Free Energy 0.241923 Eh
Sum of electronic and zero-point Energies -839.931968 Eh
Sum of electronic and thermal Energies -839.913311 Eh
Sum of electronic and thermal Enthalpies -839.912367 Eh
Sum of electronic and thermal Free Energies -839.983293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9962 -2.8433 -2.5057 4.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7443 -105.8760 -114.3358 -17.5630 -3.6196 7.8652

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