GENERAL INFO

Title: 000180724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 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: -677.307111108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8938 -0.2116 0.6754 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4607 -97.5666 -107.3797 -0.2043 -1.7203 -1.3245

JOB |

Energies

Energy Value Units
SCF Done: -677.307094039 Eh
Zero-point correction 0.353651 Eh
Thermal correction to Energy 0.369384 Eh
Thermal correction to Enthalpy 0.370328 Eh
Thermal correction to Gibbs Free Energy 0.310480 Eh
Sum of electronic and zero-point Energies -676.953443 Eh
Sum of electronic and thermal Energies -676.937710 Eh
Sum of electronic and thermal Enthalpies -676.936766 Eh
Sum of electronic and thermal Free Energies -676.996614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 -0.2006 0.6681 1.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8140 -97.5392 -107.4379 -0.1674 -1.5515 -1.2196

Report data Creative Commons License
This HTML file Creative Commons License