GENERAL INFO

Title: 000106249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.849781894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -1.3685 -1.3159 2.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7274 -80.9321 -70.7526 0.3313 -1.6610 -3.7594

JOB |

Energies

Energy Value Units
SCF Done: -484.849764822 Eh
Zero-point correction 0.289870 Eh
Thermal correction to Energy 0.304736 Eh
Thermal correction to Enthalpy 0.305681 Eh
Thermal correction to Gibbs Free Energy 0.246285 Eh
Sum of electronic and zero-point Energies -484.559895 Eh
Sum of electronic and thermal Energies -484.545028 Eh
Sum of electronic and thermal Enthalpies -484.544084 Eh
Sum of electronic and thermal Free Energies -484.603480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 -1.4615 1.2153 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6265 -81.2420 -70.3600 0.0837 -1.7132 3.0202

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