GENERAL INFO

Title: 000292103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO
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: -326.650889565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1328 1.7424 0.2193 2.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6412 -43.2623 -45.1661 3.7998 -1.9025 2.2800

JOB |

Energies

Energy Value Units
SCF Done: -326.650866538 Eh
Zero-point correction 0.158838 Eh
Thermal correction to Energy 0.165899 Eh
Thermal correction to Enthalpy 0.166844 Eh
Thermal correction to Gibbs Free Energy 0.128281 Eh
Sum of electronic and zero-point Energies -326.492029 Eh
Sum of electronic and thermal Energies -326.484967 Eh
Sum of electronic and thermal Enthalpies -326.484023 Eh
Sum of electronic and thermal Free Energies -326.522586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0581 1.7957 -0.1526 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3711 -43.4411 -45.3434 -3.7024 -1.9165 -2.2975

Report data Creative Commons License
This HTML file Creative Commons License