GENERAL INFO

Title: 000233256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.677248832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2602 -2.1734 0.3654 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3786 -94.5714 -79.9810 7.7171 -1.4571 0.8381

JOB |

Energies

Energy Value Units
SCF Done: -596.677281168 Eh
Zero-point correction 0.264453 Eh
Thermal correction to Energy 0.279103 Eh
Thermal correction to Enthalpy 0.280047 Eh
Thermal correction to Gibbs Free Energy 0.220690 Eh
Sum of electronic and zero-point Energies -596.412828 Eh
Sum of electronic and thermal Energies -596.398178 Eh
Sum of electronic and thermal Enthalpies -596.397234 Eh
Sum of electronic and thermal Free Energies -596.456591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7464 -2.8157 -0.1078 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2410 -96.1519 -79.9408 -3.2121 -1.0646 0.2246

Report data Creative Commons License
This HTML file Creative Commons License