GENERAL INFO

Title: 000016634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12285
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: -365.913386490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 -0.5863 -0.1171 1.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8997 -52.2896 -50.2938 4.2730 -0.7931 -1.1579

JOB |

Energies

Energy Value Units
SCF Done: -365.913406712 Eh
Zero-point correction 0.183442 Eh
Thermal correction to Energy 0.193714 Eh
Thermal correction to Enthalpy 0.194659 Eh
Thermal correction to Gibbs Free Energy 0.146846 Eh
Sum of electronic and zero-point Energies -365.729965 Eh
Sum of electronic and thermal Energies -365.719692 Eh
Sum of electronic and thermal Enthalpies -365.718748 Eh
Sum of electronic and thermal Free Energies -365.766561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -0.5483 0.1661 1.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0945 -51.8413 -50.6149 -4.5215 -0.1147 1.2870

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