GENERAL INFO

Title: 000014214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -400.647217136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5547 2.0078 0.0496 3.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8860 -48.2724 -47.1032 9.1839 -1.2432 1.2482

JOB |

Energies

Energy Value Units
SCF Done: -400.647220078 Eh
Zero-point correction 0.136782 Eh
Thermal correction to Energy 0.146111 Eh
Thermal correction to Enthalpy 0.147055 Eh
Thermal correction to Gibbs Free Energy 0.102211 Eh
Sum of electronic and zero-point Energies -400.510438 Eh
Sum of electronic and thermal Energies -400.501109 Eh
Sum of electronic and thermal Enthalpies -400.500165 Eh
Sum of electronic and thermal Free Energies -400.545009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7910 1.6638 0.0239 3.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9144 -50.8118 -46.8618 -9.4960 -0.0340 -0.0082

Report data Creative Commons License
This HTML file Creative Commons License