GENERAL INFO

Title: 000233591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138614
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: -400.627184466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3230 0.1329 2.3602 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3808 -48.3188 -50.9903 1.0668 -5.3817 -1.7775

JOB |

Energies

Energy Value Units
SCF Done: -400.627189803 Eh
Zero-point correction 0.137124 Eh
Thermal correction to Energy 0.146501 Eh
Thermal correction to Enthalpy 0.147445 Eh
Thermal correction to Gibbs Free Energy 0.102256 Eh
Sum of electronic and zero-point Energies -400.490065 Eh
Sum of electronic and thermal Energies -400.480689 Eh
Sum of electronic and thermal Enthalpies -400.479744 Eh
Sum of electronic and thermal Free Energies -400.524934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -1.2427 -2.0354 2.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5439 -47.9535 -48.8796 5.0214 5.7174 -0.1362

Report data Creative Commons License
This HTML file Creative Commons License