GENERAL INFO

Title: 000116707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 3
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: -790.888121046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5113 2.6598 2.3544 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4586 -107.2030 -106.4518 -16.0783 -13.3440 -2.5109

JOB |

Energies

Energy Value Units
SCF Done: -790.888023347 Eh
Zero-point correction 0.386127 Eh
Thermal correction to Energy 0.407365 Eh
Thermal correction to Enthalpy 0.408309 Eh
Thermal correction to Gibbs Free Energy 0.331160 Eh
Sum of electronic and zero-point Energies -790.501896 Eh
Sum of electronic and thermal Energies -790.480659 Eh
Sum of electronic and thermal Enthalpies -790.479715 Eh
Sum of electronic and thermal Free Energies -790.556863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5010 3.5490 0.3377 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3034 -109.5544 -104.3310 -21.4392 -1.4614 -0.4819

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