GENERAL INFO

Title: 000079827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51031
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: -401.785489536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0882 0.6121 -0.5951 2.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7372 -53.0293 -46.1067 7.6937 -2.8156 2.0970

JOB |

Energies

Energy Value Units
SCF Done: -401.785481153 Eh
Zero-point correction 0.162101 Eh
Thermal correction to Energy 0.171108 Eh
Thermal correction to Enthalpy 0.172053 Eh
Thermal correction to Gibbs Free Energy 0.126998 Eh
Sum of electronic and zero-point Energies -401.623380 Eh
Sum of electronic and thermal Energies -401.614373 Eh
Sum of electronic and thermal Enthalpies -401.613429 Eh
Sum of electronic and thermal Free Energies -401.658483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0677 -0.6762 -0.5973 2.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0075 -53.4737 -46.3222 7.2229 3.1862 -2.4875

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