GENERAL INFO

Title: 000107251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85274
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: -788.611502169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7568 1.0421 2.9332 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8097 -98.9703 -107.1974 -7.0161 -13.1459 -3.0345

JOB |

Energies

Energy Value Units
SCF Done: -788.611464629 Eh
Zero-point correction 0.344824 Eh
Thermal correction to Energy 0.363635 Eh
Thermal correction to Enthalpy 0.364579 Eh
Thermal correction to Gibbs Free Energy 0.295011 Eh
Sum of electronic and zero-point Energies -788.266641 Eh
Sum of electronic and thermal Energies -788.247830 Eh
Sum of electronic and thermal Enthalpies -788.246886 Eh
Sum of electronic and thermal Free Energies -788.316454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7301 0.7398 3.0738 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3431 -98.4786 -108.0558 -5.8824 -14.6123 -2.2412

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