GENERAL INFO

Title: 000115747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 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: -788.626464038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9376 2.1675 -0.2472 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1752 -112.9233 -108.8413 8.6877 -2.4666 11.7106

JOB |

Energies

Energy Value Units
SCF Done: -788.626448675 Eh
Zero-point correction 0.343048 Eh
Thermal correction to Energy 0.363108 Eh
Thermal correction to Enthalpy 0.364052 Eh
Thermal correction to Gibbs Free Energy 0.291138 Eh
Sum of electronic and zero-point Energies -788.283401 Eh
Sum of electronic and thermal Energies -788.263341 Eh
Sum of electronic and thermal Enthalpies -788.262397 Eh
Sum of electronic and thermal Free Energies -788.335311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 -2.1519 0.3326 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5396 -111.9318 -109.7885 -8.9847 2.9234 11.7503

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