GENERAL INFO

Title: 000245621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O3
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: -842.740042176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3748 -0.9057 0.1277 1.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0208 -118.2115 -118.9220 -3.5702 -2.2433 0.5819

JOB |

Energies

Energy Value Units
SCF Done: -842.740017817 Eh
Zero-point correction 0.338506 Eh
Thermal correction to Energy 0.358798 Eh
Thermal correction to Enthalpy 0.359742 Eh
Thermal correction to Gibbs Free Energy 0.287609 Eh
Sum of electronic and zero-point Energies -842.401511 Eh
Sum of electronic and thermal Energies -842.381220 Eh
Sum of electronic and thermal Enthalpies -842.380275 Eh
Sum of electronic and thermal Free Energies -842.452409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -0.9377 0.1253 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7897 -118.5362 -119.1272 -3.5345 -1.5585 0.3790

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