GENERAL INFO

Title: 000129440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67183
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: -788.624121576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 0.0381 4.1091 4.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3130 -100.6235 -104.1778 4.7184 4.1349 -4.9239

JOB |

Energies

Energy Value Units
SCF Done: -788.624041146 Eh
Zero-point correction 0.346120 Eh
Thermal correction to Energy 0.364918 Eh
Thermal correction to Enthalpy 0.365863 Eh
Thermal correction to Gibbs Free Energy 0.296754 Eh
Sum of electronic and zero-point Energies -788.277921 Eh
Sum of electronic and thermal Energies -788.259123 Eh
Sum of electronic and thermal Enthalpies -788.258179 Eh
Sum of electronic and thermal Free Energies -788.327287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 -1.0362 -4.0026 4.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0870 -98.2626 -108.0018 -3.4323 5.2907 3.3636

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