GENERAL INFO

Title: 000143297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -402.905114476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 0.1947 -3.5570 3.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7666 -49.5908 -54.7838 -5.9268 8.7975 3.5783

JOB |

Energies

Energy Value Units
SCF Done: -402.905077200 Eh
Zero-point correction 0.181648 Eh
Thermal correction to Energy 0.192046 Eh
Thermal correction to Enthalpy 0.192990 Eh
Thermal correction to Gibbs Free Energy 0.145645 Eh
Sum of electronic and zero-point Energies -402.723429 Eh
Sum of electronic and thermal Energies -402.713031 Eh
Sum of electronic and thermal Enthalpies -402.712087 Eh
Sum of electronic and thermal Free Energies -402.759432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 0.1444 -3.5535 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1812 -48.8509 -56.4427 -5.0276 -8.9168 -2.9046

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