GENERAL INFO

Title: 000046749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30872
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: -523.229660362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5723 -3.0874 1.0128 11.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8095 -67.1575 -66.3203 3.4650 -0.9676 0.6087

JOB |

Energies

Energy Value Units
SCF Done: -523.229634704 Eh
Zero-point correction 0.308219 Eh
Thermal correction to Energy 0.323773 Eh
Thermal correction to Enthalpy 0.324717 Eh
Thermal correction to Gibbs Free Energy 0.264405 Eh
Sum of electronic and zero-point Energies -522.921416 Eh
Sum of electronic and thermal Energies -522.905862 Eh
Sum of electronic and thermal Enthalpies -522.904918 Eh
Sum of electronic and thermal Free Energies -522.965230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6503 2.9200 0.7205 11.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5814 -67.0565 -66.6207 3.3981 -0.7536 -0.9967

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