GENERAL INFO

Title: 000040841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27790
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: -752.446893582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 0.4420 -0.5993 0.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4706 -110.1235 -109.7125 -8.2353 2.4972 -4.7747

JOB |

Energies

Energy Value Units
SCF Done: -752.446896704 Eh
Zero-point correction 0.357781 Eh
Thermal correction to Energy 0.374401 Eh
Thermal correction to Enthalpy 0.375345 Eh
Thermal correction to Gibbs Free Energy 0.315784 Eh
Sum of electronic and zero-point Energies -752.089116 Eh
Sum of electronic and thermal Energies -752.072496 Eh
Sum of electronic and thermal Enthalpies -752.071552 Eh
Sum of electronic and thermal Free Energies -752.131112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 0.4594 -0.5882 0.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5531 -109.7188 -109.9111 -8.4695 2.2904 -4.7955

Report data Creative Commons License
This HTML file Creative Commons License