GENERAL INFO

Title: 000036912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -732.777160861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7366 -0.1601 -0.7809 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2470 -104.3426 -106.6686 -2.4029 -0.7893 -2.6540

JOB |

Energies

Energy Value Units
SCF Done: -732.777152430 Eh
Zero-point correction 0.384379 Eh
Thermal correction to Energy 0.400627 Eh
Thermal correction to Enthalpy 0.401571 Eh
Thermal correction to Gibbs Free Energy 0.342383 Eh
Sum of electronic and zero-point Energies -732.392773 Eh
Sum of electronic and thermal Energies -732.376525 Eh
Sum of electronic and thermal Enthalpies -732.375581 Eh
Sum of electronic and thermal Free Energies -732.434769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7204 -0.2330 -0.7986 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4257 -104.3451 -106.4718 -2.7418 -0.9605 -2.6481

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