GENERAL INFO

Title: 000014230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9469
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: -365.930032973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1782 -4.2880 -0.6072 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4378 -55.0093 -50.1596 9.0531 2.9687 -0.5796

JOB |

Energies

Energy Value Units
SCF Done: -365.930004451 Eh
Zero-point correction 0.183817 Eh
Thermal correction to Energy 0.194123 Eh
Thermal correction to Enthalpy 0.195067 Eh
Thermal correction to Gibbs Free Energy 0.146864 Eh
Sum of electronic and zero-point Energies -365.746187 Eh
Sum of electronic and thermal Energies -365.735882 Eh
Sum of electronic and thermal Enthalpies -365.734937 Eh
Sum of electronic and thermal Free Energies -365.783140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1425 4.3386 0.1253 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4713 -55.5737 -50.0532 9.6559 -1.4075 -0.5189

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