GENERAL INFO

Title: 000056629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36334
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: -842.622783578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.7176 0.0022 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3305 -128.4725 -104.8217 0.0107 9.0653 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -842.622783093 Eh
Zero-point correction 0.336179 Eh
Thermal correction to Energy 0.357138 Eh
Thermal correction to Enthalpy 0.358082 Eh
Thermal correction to Gibbs Free Energy 0.281745 Eh
Sum of electronic and zero-point Energies -842.286604 Eh
Sum of electronic and thermal Energies -842.265645 Eh
Sum of electronic and thermal Enthalpies -842.264701 Eh
Sum of electronic and thermal Free Energies -842.341038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7176 0.0001 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1129 -128.7562 -105.0398 0.0003 9.0328 0.0018

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