GENERAL INFO

Title: 000295420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.318162985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 2.6799 0.4320 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6105 -103.0743 -89.6215 -8.4384 -1.9805 -0.5520

JOB |

Energies

Energy Value Units
SCF Done: -675.317922314 Eh
Zero-point correction 0.334087 Eh
Thermal correction to Energy 0.351413 Eh
Thermal correction to Enthalpy 0.352357 Eh
Thermal correction to Gibbs Free Energy 0.286314 Eh
Sum of electronic and zero-point Energies -674.983835 Eh
Sum of electronic and thermal Energies -674.966509 Eh
Sum of electronic and thermal Enthalpies -674.965565 Eh
Sum of electronic and thermal Free Energies -675.031608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5176 -2.5397 -0.9525 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7768 -102.2595 -90.2438 7.9211 3.8097 -3.0299

Report data Creative Commons License
This HTML file Creative Commons License