GENERAL INFO

Title: 000237094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.389795736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0955 0.6958 0.6413 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6206 -68.4704 -64.6339 4.2551 2.6060 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -518.389826384 Eh
Zero-point correction 0.223641 Eh
Thermal correction to Energy 0.235834 Eh
Thermal correction to Enthalpy 0.236778 Eh
Thermal correction to Gibbs Free Energy 0.184647 Eh
Sum of electronic and zero-point Energies -518.166185 Eh
Sum of electronic and thermal Energies -518.153993 Eh
Sum of electronic and thermal Enthalpies -518.153049 Eh
Sum of electronic and thermal Free Energies -518.205179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 0.9137 -0.2425 0.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4874 -70.0209 -63.2187 -4.9588 0.3472 -0.0142

Report data Creative Commons License
This HTML file Creative Commons License