GENERAL INFO

Title: 000239192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144916
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: -840.271645314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4568 -2.7071 -0.9277 3.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7152 -99.5917 -109.2363 -3.3234 -5.6122 2.2365

JOB |

Energies

Energy Value Units
SCF Done: -840.271571253 Eh
Zero-point correction 0.297579 Eh
Thermal correction to Energy 0.314467 Eh
Thermal correction to Enthalpy 0.315411 Eh
Thermal correction to Gibbs Free Energy 0.249721 Eh
Sum of electronic and zero-point Energies -839.973993 Eh
Sum of electronic and thermal Energies -839.957105 Eh
Sum of electronic and thermal Enthalpies -839.956160 Eh
Sum of electronic and thermal Free Energies -840.021850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4997 -2.8178 -0.3479 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9508 -99.7720 -109.2314 4.6329 -3.6740 2.5603

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