GENERAL INFO

Title: 000239253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154097
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: -675.413267880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7541 2.4556 0.1793 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2326 -97.7955 -92.3324 -1.5349 -1.6983 -1.1319

JOB |

Energies

Energy Value Units
SCF Done: -675.413262411 Eh
Zero-point correction 0.335167 Eh
Thermal correction to Energy 0.352662 Eh
Thermal correction to Enthalpy 0.353606 Eh
Thermal correction to Gibbs Free Energy 0.289550 Eh
Sum of electronic and zero-point Energies -675.078095 Eh
Sum of electronic and thermal Energies -675.060600 Eh
Sum of electronic and thermal Enthalpies -675.059656 Eh
Sum of electronic and thermal Free Energies -675.123712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7716 2.4398 -0.2886 2.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3413 -97.9702 -92.3177 1.5979 -1.9251 1.1446

Report data Creative Commons License
This HTML file Creative Commons License