GENERAL INFO

Title: 000046041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.274581496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8600 -2.0432 0.8143 3.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3911 -69.3386 -73.0636 4.5599 -0.3848 -0.4433

JOB |

Energies

Energy Value Units
SCF Done: -619.274558326 Eh
Zero-point correction 0.390018 Eh
Thermal correction to Energy 0.408143 Eh
Thermal correction to Enthalpy 0.409087 Eh
Thermal correction to Gibbs Free Energy 0.344308 Eh
Sum of electronic and zero-point Energies -618.884540 Eh
Sum of electronic and thermal Energies -618.866415 Eh
Sum of electronic and thermal Enthalpies -618.865471 Eh
Sum of electronic and thermal Free Energies -618.930250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 -1.5878 0.2368 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3112 -69.4899 -73.1475 4.7466 0.4840 -0.0141

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