GENERAL INFO

Title: 000100664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81352
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: -401.780290748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 2.8940 1.2362 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2240 -53.7389 -47.5932 -0.3625 -2.2383 4.0808

JOB |

Energies

Energy Value Units
SCF Done: -401.780289617 Eh
Zero-point correction 0.158203 Eh
Thermal correction to Energy 0.168552 Eh
Thermal correction to Enthalpy 0.169496 Eh
Thermal correction to Gibbs Free Energy 0.122481 Eh
Sum of electronic and zero-point Energies -401.622087 Eh
Sum of electronic and thermal Energies -401.611738 Eh
Sum of electronic and thermal Enthalpies -401.610794 Eh
Sum of electronic and thermal Free Energies -401.657808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1279 2.9284 -1.1885 3.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1536 -53.8157 -47.8632 0.6648 -2.0235 -3.9929

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