GENERAL INFO

Title: 000006469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -827.584589780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 0.5218 1.5878 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4586 -108.7278 -114.6582 3.4662 -0.6418 -2.2839

JOB |

Energies

Energy Value Units
SCF Done: -827.584596329 Eh
Zero-point correction 0.358714 Eh
Thermal correction to Energy 0.377861 Eh
Thermal correction to Enthalpy 0.378805 Eh
Thermal correction to Gibbs Free Energy 0.310265 Eh
Sum of electronic and zero-point Energies -827.225883 Eh
Sum of electronic and thermal Energies -827.206735 Eh
Sum of electronic and thermal Enthalpies -827.205791 Eh
Sum of electronic and thermal Free Energies -827.274331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 0.4599 -1.6182 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7897 -109.1961 -114.8382 -3.0638 -1.1727 1.9574

Report data Creative Commons License
This HTML file Creative Commons License