GENERAL INFO

Title: 000076155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.073614621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 0.3225 -0.0086 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8690 -60.9983 -52.1489 0.7045 0.0256 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -441.073614120 Eh
Zero-point correction 0.188008 Eh
Thermal correction to Energy 0.199799 Eh
Thermal correction to Enthalpy 0.200744 Eh
Thermal correction to Gibbs Free Energy 0.148253 Eh
Sum of electronic and zero-point Energies -440.885606 Eh
Sum of electronic and thermal Energies -440.873815 Eh
Sum of electronic and thermal Enthalpies -440.872870 Eh
Sum of electronic and thermal Free Energies -440.925361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -0.3128 0.0061 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1390 -60.9987 -52.1489 -0.6851 -0.0251 0.0007

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