GENERAL INFO

Title: 000048157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -841.513026046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 0.4020 0.7377 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8724 -104.4297 -117.1649 4.2491 -3.6046 -3.2860

JOB |

Energies

Energy Value Units
SCF Done: -841.513017778 Eh
Zero-point correction 0.314329 Eh
Thermal correction to Energy 0.334734 Eh
Thermal correction to Enthalpy 0.335679 Eh
Thermal correction to Gibbs Free Energy 0.263558 Eh
Sum of electronic and zero-point Energies -841.198689 Eh
Sum of electronic and thermal Energies -841.178283 Eh
Sum of electronic and thermal Enthalpies -841.177339 Eh
Sum of electronic and thermal Free Energies -841.249460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0427 -0.2537 -0.7649 1.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3264 -104.5575 -117.6548 -4.9489 3.3952 -1.7509

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