GENERAL INFO

Title: 000088072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.777568359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2936 -0.0810 1.5915 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9284 -52.2657 -50.1635 0.2245 3.6665 0.0605

JOB |

Energies

Energy Value Units
SCF Done: -401.777563646 Eh
Zero-point correction 0.161094 Eh
Thermal correction to Energy 0.169957 Eh
Thermal correction to Enthalpy 0.170901 Eh
Thermal correction to Gibbs Free Energy 0.126917 Eh
Sum of electronic and zero-point Energies -401.616470 Eh
Sum of electronic and thermal Energies -401.607606 Eh
Sum of electronic and thermal Enthalpies -401.606662 Eh
Sum of electronic and thermal Free Energies -401.650647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3479 -0.0097 -1.5825 1.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1759 -52.2708 -49.3602 -0.0194 -3.8737 0.0168

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