GENERAL INFO

Title: 000023286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.923902796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8380 -0.4577 0.2041 1.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0202 -55.4388 -46.3809 0.0001 0.5864 -4.9811

JOB |

Energies

Energy Value Units
SCF Done: -365.923883592 Eh
Zero-point correction 0.187338 Eh
Thermal correction to Energy 0.195756 Eh
Thermal correction to Enthalpy 0.196700 Eh
Thermal correction to Gibbs Free Energy 0.155217 Eh
Sum of electronic and zero-point Energies -365.736545 Eh
Sum of electronic and thermal Energies -365.728127 Eh
Sum of electronic and thermal Enthalpies -365.727183 Eh
Sum of electronic and thermal Free Energies -365.768666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 0.4838 -0.1879 1.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9326 -55.1247 -46.7061 0.0025 -0.6319 -5.2508

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