GENERAL INFO

Title: 000226836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO
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: -367.082240101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 -0.7153 -1.5897 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5693 -49.7605 -50.5328 1.1894 -1.8189 0.9194

JOB |

Energies

Energy Value Units
SCF Done: -367.082233343 Eh
Zero-point correction 0.205673 Eh
Thermal correction to Energy 0.216383 Eh
Thermal correction to Enthalpy 0.217328 Eh
Thermal correction to Gibbs Free Energy 0.170065 Eh
Sum of electronic and zero-point Energies -366.876560 Eh
Sum of electronic and thermal Energies -366.865850 Eh
Sum of electronic and thermal Enthalpies -366.864906 Eh
Sum of electronic and thermal Free Energies -366.912169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 -0.7941 -1.6040 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5403 -49.6832 -50.7123 0.9903 -2.0114 0.8568

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