GENERAL INFO

Title: 000212528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.557712208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4601 -2.9550 2.3578 5.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5318 -114.0769 -109.5260 12.3078 -17.9261 2.9487

JOB |

Energies

Energy Value Units
SCF Done: -789.557748021 Eh
Zero-point correction 0.350715 Eh
Thermal correction to Energy 0.370834 Eh
Thermal correction to Enthalpy 0.371778 Eh
Thermal correction to Gibbs Free Energy 0.297890 Eh
Sum of electronic and zero-point Energies -789.207033 Eh
Sum of electronic and thermal Energies -789.186914 Eh
Sum of electronic and thermal Enthalpies -789.185970 Eh
Sum of electronic and thermal Free Energies -789.259858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5374 1.9441 3.1575 5.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5488 -111.3942 -110.6526 5.8396 21.5123 -3.1630

Report data Creative Commons License
This HTML file Creative Commons License