GENERAL INFO

Title: 000258222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.311447810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7204 4.7374 0.2238 5.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5408 -97.8278 -106.0277 6.3437 0.9723 0.9269

JOB |

Energies

Energy Value Units
SCF Done: -750.311435420 Eh
Zero-point correction 0.323653 Eh
Thermal correction to Energy 0.341507 Eh
Thermal correction to Enthalpy 0.342452 Eh
Thermal correction to Gibbs Free Energy 0.276488 Eh
Sum of electronic and zero-point Energies -749.987783 Eh
Sum of electronic and thermal Energies -749.969928 Eh
Sum of electronic and thermal Enthalpies -749.968984 Eh
Sum of electronic and thermal Free Energies -750.034947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 4.6978 0.0031 5.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1583 -98.5144 -106.1107 7.3736 0.1337 0.0219

Report data Creative Commons License
This HTML file Creative Commons License