GENERAL INFO

Title: 000151418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94385
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: -441.057618531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3974 0.3417 0.4994 1.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8496 -52.6554 -59.2872 0.1604 6.0805 -1.3846

JOB |

Energies

Energy Value Units
SCF Done: -441.057549947 Eh
Zero-point correction 0.186101 Eh
Thermal correction to Energy 0.197302 Eh
Thermal correction to Enthalpy 0.198246 Eh
Thermal correction to Gibbs Free Energy 0.149902 Eh
Sum of electronic and zero-point Energies -440.871449 Eh
Sum of electronic and thermal Energies -440.860248 Eh
Sum of electronic and thermal Enthalpies -440.859304 Eh
Sum of electronic and thermal Free Energies -440.907647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3877 0.2603 -0.5711 1.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2305 -52.2832 -59.4297 1.4587 5.9234 -0.3295

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