GENERAL INFO

Title: 000029658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.440893269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5546 -2.7307 -0.8422 13.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
5.8637 -77.1007 -73.7017 -6.8550 -1.9209 -3.1125

JOB |

Energies

Energy Value Units
SCF Done: -598.440863689 Eh
Zero-point correction 0.313159 Eh
Thermal correction to Energy 0.329329 Eh
Thermal correction to Enthalpy 0.330273 Eh
Thermal correction to Gibbs Free Energy 0.268136 Eh
Sum of electronic and zero-point Energies -598.127705 Eh
Sum of electronic and thermal Energies -598.111535 Eh
Sum of electronic and thermal Enthalpies -598.110591 Eh
Sum of electronic and thermal Free Energies -598.172727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4549 2.4967 0.0125 13.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2856 -79.2525 -71.9340 -5.7165 0.3412 -0.2221

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