GENERAL INFO

Title: 000079402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -596.424209687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 -0.6211 0.4423 2.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4382 -83.7404 -90.3263 0.0666 -1.5714 2.8964

JOB |

Energies

Energy Value Units
SCF Done: -596.424177785 Eh
Zero-point correction 0.249765 Eh
Thermal correction to Energy 0.263270 Eh
Thermal correction to Enthalpy 0.264215 Eh
Thermal correction to Gibbs Free Energy 0.207751 Eh
Sum of electronic and zero-point Energies -596.174413 Eh
Sum of electronic and thermal Energies -596.160907 Eh
Sum of electronic and thermal Enthalpies -596.159963 Eh
Sum of electronic and thermal Free Energies -596.216427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1961 0.5685 -0.5049 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3205 -82.9759 -91.1949 0.3461 1.4743 1.5404

Report data Creative Commons License
This HTML file Creative Commons License