GENERAL INFO

Title: 000044330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.939830600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 -1.8909 3.1625 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8190 -84.8265 -84.3959 5.0081 -12.3135 3.4718

JOB |

Energies

Energy Value Units
SCF Done: -560.939845649 Eh
Zero-point correction 0.300105 Eh
Thermal correction to Energy 0.315589 Eh
Thermal correction to Enthalpy 0.316533 Eh
Thermal correction to Gibbs Free Energy 0.255089 Eh
Sum of electronic and zero-point Energies -560.639741 Eh
Sum of electronic and thermal Energies -560.624256 Eh
Sum of electronic and thermal Enthalpies -560.623312 Eh
Sum of electronic and thermal Free Energies -560.684757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5168 -3.5736 0.9624 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5070 -86.8553 -80.6572 13.0816 -5.7185 -1.0250

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