GENERAL INFO

Title: 000040724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 1
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: -639.394525533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4647 -2.3773 0.1246 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9061 -99.2299 -94.7384 -4.4520 -2.9276 -4.5694

JOB |

Energies

Energy Value Units
SCF Done: -639.394521417 Eh
Zero-point correction 0.353234 Eh
Thermal correction to Energy 0.373415 Eh
Thermal correction to Enthalpy 0.374359 Eh
Thermal correction to Gibbs Free Energy 0.302874 Eh
Sum of electronic and zero-point Energies -639.041288 Eh
Sum of electronic and thermal Energies -639.021106 Eh
Sum of electronic and thermal Enthalpies -639.020162 Eh
Sum of electronic and thermal Free Energies -639.091648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 -2.3761 0.0665 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7817 -99.2138 -94.9526 -4.4640 -3.0277 -4.5962

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