GENERAL INFO

Title: 000216096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO2
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: -676.540341797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 -1.3914 -1.9405 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6166 -91.8908 -95.9896 5.9933 -9.4097 -0.5097

JOB |

Energies

Energy Value Units
SCF Done: -676.540307263 Eh
Zero-point correction 0.356662 Eh
Thermal correction to Energy 0.374353 Eh
Thermal correction to Enthalpy 0.375297 Eh
Thermal correction to Gibbs Free Energy 0.310430 Eh
Sum of electronic and zero-point Energies -676.183646 Eh
Sum of electronic and thermal Energies -676.165955 Eh
Sum of electronic and thermal Enthalpies -676.165010 Eh
Sum of electronic and thermal Free Energies -676.229878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3721 1.3346 1.9796 2.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7529 -91.9110 -96.0518 -6.4207 9.0890 -0.3524

Report data Creative Commons License
This HTML file Creative Commons License