GENERAL INFO

Title: 000048803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -842.730631798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3297 0.1251 1.4199 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0852 -117.9240 -113.8427 -1.3422 -1.8869 1.9766

JOB |

Energies

Energy Value Units
SCF Done: -842.730533270 Eh
Zero-point correction 0.337802 Eh
Thermal correction to Energy 0.357524 Eh
Thermal correction to Enthalpy 0.358468 Eh
Thermal correction to Gibbs Free Energy 0.289228 Eh
Sum of electronic and zero-point Energies -842.392732 Eh
Sum of electronic and thermal Energies -842.373009 Eh
Sum of electronic and thermal Enthalpies -842.372065 Eh
Sum of electronic and thermal Free Energies -842.441305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2869 -0.2681 -1.4394 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4132 -117.4071 -114.4955 1.1379 1.7463 2.4368

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