GENERAL INFO

Title: 000164633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100480
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: -444.417076849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 0.2799 -1.2306 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4883 -64.0158 -62.4185 2.7355 -0.1511 2.4504

JOB |

Energies

Energy Value Units
SCF Done: -444.417064780 Eh
Zero-point correction 0.242467 Eh
Thermal correction to Energy 0.253604 Eh
Thermal correction to Enthalpy 0.254548 Eh
Thermal correction to Gibbs Free Energy 0.205863 Eh
Sum of electronic and zero-point Energies -444.174598 Eh
Sum of electronic and thermal Energies -444.163461 Eh
Sum of electronic and thermal Enthalpies -444.162517 Eh
Sum of electronic and thermal Free Energies -444.211202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 0.6600 -1.0739 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6002 -65.1793 -61.1267 2.7983 0.7355 1.4282

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