GENERAL INFO

Title: 000046942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30729
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: -619.276290171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1363 -1.9603 0.7709 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
43.2561 -65.0731 -72.6624 2.7550 2.6917 1.6997

JOB |

Energies

Energy Value Units
SCF Done: -619.276222264 Eh
Zero-point correction 0.389385 Eh
Thermal correction to Energy 0.408374 Eh
Thermal correction to Enthalpy 0.409319 Eh
Thermal correction to Gibbs Free Energy 0.341089 Eh
Sum of electronic and zero-point Energies -618.886837 Eh
Sum of electronic and thermal Energies -618.867848 Eh
Sum of electronic and thermal Enthalpies -618.866904 Eh
Sum of electronic and thermal Free Energies -618.935133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7866 -1.7889 0.6491 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
43.2402 -64.8382 -73.1152 1.0161 -0.4536 0.4110

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