GENERAL INFO

Title: 000249006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150138
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: -367.105504616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 1.5105 0.5199 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3396 -55.7260 -46.6160 8.1273 2.8986 -3.1804

JOB |

Energies

Energy Value Units
SCF Done: -367.105473633 Eh
Zero-point correction 0.206236 Eh
Thermal correction to Energy 0.217204 Eh
Thermal correction to Enthalpy 0.218149 Eh
Thermal correction to Gibbs Free Energy 0.169668 Eh
Sum of electronic and zero-point Energies -366.899238 Eh
Sum of electronic and thermal Energies -366.888269 Eh
Sum of electronic and thermal Enthalpies -366.887325 Eh
Sum of electronic and thermal Free Energies -366.935806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7565 1.4185 -0.7290 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2774 -54.5205 -47.8814 -7.5527 4.1590 4.4803

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