GENERAL INFO

Title: 000221024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2
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: -400.567276684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3531 -1.7368 -0.3608 3.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4943 -46.6156 -46.6541 2.5630 -0.3035 0.9675

JOB |

Energies

Energy Value Units
SCF Done: -400.567272618 Eh
Zero-point correction 0.134317 Eh
Thermal correction to Energy 0.143617 Eh
Thermal correction to Enthalpy 0.144561 Eh
Thermal correction to Gibbs Free Energy 0.099781 Eh
Sum of electronic and zero-point Energies -400.432956 Eh
Sum of electronic and thermal Energies -400.423656 Eh
Sum of electronic and thermal Enthalpies -400.422712 Eh
Sum of electronic and thermal Free Energies -400.467492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5306 -1.3865 0.0508 3.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5950 -45.2578 -47.1087 -1.4455 0.1435 -0.0398

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