GENERAL INFO

Title: 000070690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.442054390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6809 -3.2392 1.2157 4.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0273 -69.0015 -63.2741 -6.0930 0.3042 3.2233

JOB |

Energies

Energy Value Units
SCF Done: -444.442077572 Eh
Zero-point correction 0.239735 Eh
Thermal correction to Energy 0.252737 Eh
Thermal correction to Enthalpy 0.253681 Eh
Thermal correction to Gibbs Free Energy 0.199872 Eh
Sum of electronic and zero-point Energies -444.202342 Eh
Sum of electronic and thermal Energies -444.189341 Eh
Sum of electronic and thermal Enthalpies -444.188397 Eh
Sum of electronic and thermal Free Energies -444.242205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 -3.1182 1.3217 4.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4612 -68.8419 -63.5724 -6.5089 0.7116 3.5344

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