GENERAL INFO

Title: 000044463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.522645308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 0.1792 -2.4859 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3639 -109.8731 -109.7377 4.8952 4.5231 4.7208

JOB |

Energies

Energy Value Units
SCF Done: -789.522515490 Eh
Zero-point correction 0.352610 Eh
Thermal correction to Energy 0.371064 Eh
Thermal correction to Enthalpy 0.372008 Eh
Thermal correction to Gibbs Free Energy 0.306662 Eh
Sum of electronic and zero-point Energies -789.169905 Eh
Sum of electronic and thermal Energies -789.151451 Eh
Sum of electronic and thermal Enthalpies -789.150507 Eh
Sum of electronic and thermal Free Energies -789.215853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2133 0.5371 2.4393 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9795 -111.4327 -108.5867 -3.8560 5.1001 -4.3352

Report data Creative Commons License
This HTML file Creative Commons License