GENERAL INFO

Title: 000008862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8441
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: -365.905957374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8914 -1.3134 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9852 -58.4584 -48.8974 -0.0002 0.0000 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -365.905954942 Eh
Zero-point correction 0.186238 Eh
Thermal correction to Energy 0.194794 Eh
Thermal correction to Enthalpy 0.195738 Eh
Thermal correction to Gibbs Free Energy 0.153844 Eh
Sum of electronic and zero-point Energies -365.719717 Eh
Sum of electronic and thermal Energies -365.711161 Eh
Sum of electronic and thermal Enthalpies -365.710217 Eh
Sum of electronic and thermal Free Energies -365.752111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9083 1.3017 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9851 -58.4739 -48.9764 0.0000 0.0000 -0.4129

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