GENERAL INFO

Title: 000225009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.471128592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9321 -3.6550 -0.0208 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7148 -103.2959 -103.7405 -5.4369 -3.0309 4.9157

JOB |

Energies

Energy Value Units
SCF Done: -751.471102683 Eh
Zero-point correction 0.343315 Eh
Thermal correction to Energy 0.362497 Eh
Thermal correction to Enthalpy 0.363441 Eh
Thermal correction to Gibbs Free Energy 0.297023 Eh
Sum of electronic and zero-point Energies -751.127788 Eh
Sum of electronic and thermal Energies -751.108606 Eh
Sum of electronic and thermal Enthalpies -751.107661 Eh
Sum of electronic and thermal Free Energies -751.174079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6356 -3.7462 -0.9875 4.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2486 -101.2838 -105.5219 6.7793 0.3649 -3.3447

Report data Creative Commons License
This HTML file Creative Commons License