GENERAL INFO

Title: 000123168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -367.043161799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 0.0034 -4.1057 4.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8122 -48.8133 -56.5809 -0.0097 0.0224 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -367.043136588 Eh
Zero-point correction 0.205525 Eh
Thermal correction to Energy 0.216065 Eh
Thermal correction to Enthalpy 0.217009 Eh
Thermal correction to Gibbs Free Energy 0.170487 Eh
Sum of electronic and zero-point Energies -366.837611 Eh
Sum of electronic and thermal Energies -366.827072 Eh
Sum of electronic and thermal Enthalpies -366.826128 Eh
Sum of electronic and thermal Free Energies -366.872649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -0.0065 -4.1055 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8219 -48.8041 -56.7610 -0.0041 0.0095 -0.0070

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