GENERAL INFO

Title: 000020887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 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: -616.289574241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.1949 0.0006 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4638 -88.9598 -87.7015 0.0013 2.6632 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -616.289578543 Eh
Zero-point correction 0.319352 Eh
Thermal correction to Energy 0.336417 Eh
Thermal correction to Enthalpy 0.337361 Eh
Thermal correction to Gibbs Free Energy 0.270536 Eh
Sum of electronic and zero-point Energies -615.970227 Eh
Sum of electronic and thermal Energies -615.953161 Eh
Sum of electronic and thermal Enthalpies -615.952217 Eh
Sum of electronic and thermal Free Energies -616.019042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.1950 0.0007 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5195 -88.8395 -87.6459 0.0004 -2.7471 -0.0004

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