GENERAL INFO

Title: 000052331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -635.694947276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6572 -0.2483 0.1301 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6381 -94.6882 -92.0243 -0.7383 -1.5530 -0.3121

JOB |

Energies

Energy Value Units
SCF Done: -635.694960634 Eh
Zero-point correction 0.275157 Eh
Thermal correction to Energy 0.290544 Eh
Thermal correction to Enthalpy 0.291488 Eh
Thermal correction to Gibbs Free Energy 0.232344 Eh
Sum of electronic and zero-point Energies -635.419803 Eh
Sum of electronic and thermal Energies -635.404416 Eh
Sum of electronic and thermal Enthalpies -635.403472 Eh
Sum of electronic and thermal Free Energies -635.462617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6556 -0.2795 0.0932 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9543 -94.6581 -92.0022 -0.9346 -1.8785 -0.3322

Report data Creative Commons License
This HTML file Creative Commons License