GENERAL INFO

Title: 000134571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72409
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: -401.787205363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0622 1.2852 -2.7305 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4756 -49.7026 -48.6947 -0.4300 2.1613 -0.6181

JOB |

Energies

Energy Value Units
SCF Done: -401.787220039 Eh
Zero-point correction 0.159369 Eh
Thermal correction to Energy 0.169382 Eh
Thermal correction to Enthalpy 0.170327 Eh
Thermal correction to Gibbs Free Energy 0.123482 Eh
Sum of electronic and zero-point Energies -401.627851 Eh
Sum of electronic and thermal Energies -401.617838 Eh
Sum of electronic and thermal Enthalpies -401.616893 Eh
Sum of electronic and thermal Free Energies -401.663738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9657 -3.0812 -0.0564 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6319 -48.6166 -49.9666 2.5302 0.0404 -0.7002

Report data Creative Commons License
This HTML file Creative Commons License