GENERAL INFO

Title: 000077666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55674
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: -365.897330897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7488 0.9016 -0.1905 1.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5977 -49.0718 -50.0141 1.7937 -3.8819 1.5813

JOB |

Energies

Energy Value Units
SCF Done: -365.897329030 Eh
Zero-point correction 0.187075 Eh
Thermal correction to Energy 0.195457 Eh
Thermal correction to Enthalpy 0.196401 Eh
Thermal correction to Gibbs Free Energy 0.154324 Eh
Sum of electronic and zero-point Energies -365.710254 Eh
Sum of electronic and thermal Energies -365.701872 Eh
Sum of electronic and thermal Enthalpies -365.700928 Eh
Sum of electronic and thermal Free Energies -365.743005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7499 0.9056 0.1647 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6397 -49.2304 -49.9143 -1.8466 -3.8394 -1.5959

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