GENERAL INFO

Title: 000108435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 2
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: -559.974981305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0508 -0.6127 0.8189 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3550 -77.3615 -68.2319 -0.2153 -1.4023 4.4590

JOB |

Energies

Energy Value Units
SCF Done: -559.975027096 Eh
Zero-point correction 0.292513 Eh
Thermal correction to Energy 0.308858 Eh
Thermal correction to Enthalpy 0.309802 Eh
Thermal correction to Gibbs Free Energy 0.247655 Eh
Sum of electronic and zero-point Energies -559.682514 Eh
Sum of electronic and thermal Energies -559.666169 Eh
Sum of electronic and thermal Enthalpies -559.665225 Eh
Sum of electronic and thermal Free Energies -559.727372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0659 -0.4697 -0.8737 2.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5216 -77.1056 -68.3705 -0.2146 -0.8832 -4.7347

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