GENERAL INFO

Title: 000284893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.724293986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6006 -0.4701 -2.2079 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3602 -86.2049 -88.3491 5.3877 2.7059 4.2512

JOB |

Energies

Energy Value Units
SCF Done: -671.724274991 Eh
Zero-point correction 0.268236 Eh
Thermal correction to Energy 0.282801 Eh
Thermal correction to Enthalpy 0.283745 Eh
Thermal correction to Gibbs Free Energy 0.225829 Eh
Sum of electronic and zero-point Energies -671.456039 Eh
Sum of electronic and thermal Energies -671.441474 Eh
Sum of electronic and thermal Enthalpies -671.440530 Eh
Sum of electronic and thermal Free Energies -671.498446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 0.3225 -2.2396 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3030 -86.9391 -87.9218 5.1576 -3.2179 -4.1674

Report data Creative Commons License
This HTML file Creative Commons License