GENERAL INFO

Title: 000211200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126471
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: -676.563667213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 -0.6684 -1.3211 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6858 -94.1890 -97.6903 -3.3614 1.7641 1.5242

JOB |

Energies

Energy Value Units
SCF Done: -676.563661528 Eh
Zero-point correction 0.354209 Eh
Thermal correction to Energy 0.374159 Eh
Thermal correction to Enthalpy 0.375103 Eh
Thermal correction to Gibbs Free Energy 0.301015 Eh
Sum of electronic and zero-point Energies -676.209453 Eh
Sum of electronic and thermal Energies -676.189502 Eh
Sum of electronic and thermal Enthalpies -676.188558 Eh
Sum of electronic and thermal Free Energies -676.262647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4382 0.8915 -1.1328 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7688 -94.4507 -98.5738 -0.8572 -1.9934 -0.9981

Report data Creative Commons License
This HTML file Creative Commons License