GENERAL INFO

Title: 000041296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 1
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: -752.442789226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4034 -3.8964 -0.2349 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4738 -112.8957 -109.7865 -2.7631 -3.4471 -0.3116

JOB |

Energies

Energy Value Units
SCF Done: -752.442784175 Eh
Zero-point correction 0.353130 Eh
Thermal correction to Energy 0.371965 Eh
Thermal correction to Enthalpy 0.372909 Eh
Thermal correction to Gibbs Free Energy 0.304149 Eh
Sum of electronic and zero-point Energies -752.089655 Eh
Sum of electronic and thermal Energies -752.070819 Eh
Sum of electronic and thermal Enthalpies -752.069875 Eh
Sum of electronic and thermal Free Energies -752.138635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4179 -3.7584 1.0179 4.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3797 -112.6361 -110.4261 1.4347 -3.7229 1.3783

Report data Creative Commons License
This HTML file Creative Commons License