GENERAL INFO

Title: 000043044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29540
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: -841.505376453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 1.2643 1.1884 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7184 -113.1581 -114.5049 -5.2097 0.0573 4.6277

JOB |

Energies

Energy Value Units
SCF Done: -841.505425068 Eh
Zero-point correction 0.314656 Eh
Thermal correction to Energy 0.333769 Eh
Thermal correction to Enthalpy 0.334713 Eh
Thermal correction to Gibbs Free Energy 0.267188 Eh
Sum of electronic and zero-point Energies -841.190769 Eh
Sum of electronic and thermal Energies -841.171656 Eh
Sum of electronic and thermal Enthalpies -841.170712 Eh
Sum of electronic and thermal Free Energies -841.238238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1788 -1.2802 1.1113 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2063 -113.1414 -115.3925 -4.4986 -0.0636 -4.5438

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