GENERAL INFO

Title: 000185947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -523.286341665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7424 -0.6891 0.0812 7.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4826 -69.5138 -66.9223 0.7298 -1.0575 0.3673

JOB |

Energies

Energy Value Units
SCF Done: -523.286382501 Eh
Zero-point correction 0.311458 Eh
Thermal correction to Energy 0.325719 Eh
Thermal correction to Enthalpy 0.326663 Eh
Thermal correction to Gibbs Free Energy 0.271239 Eh
Sum of electronic and zero-point Energies -522.974925 Eh
Sum of electronic and thermal Energies -522.960663 Eh
Sum of electronic and thermal Enthalpies -522.959719 Eh
Sum of electronic and thermal Free Energies -523.015144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4888 -1.1000 -0.1001 7.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3272 -69.3888 -66.8512 -2.5411 -1.3908 0.1586

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