GENERAL INFO

Title: 000138857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.213111326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7169 1.0343 -0.0731 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5289 -85.3713 -86.3043 2.2125 0.2261 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -595.213104920 Eh
Zero-point correction 0.225493 Eh
Thermal correction to Energy 0.237080 Eh
Thermal correction to Enthalpy 0.238025 Eh
Thermal correction to Gibbs Free Energy 0.186703 Eh
Sum of electronic and zero-point Energies -594.987612 Eh
Sum of electronic and thermal Energies -594.976024 Eh
Sum of electronic and thermal Enthalpies -594.975080 Eh
Sum of electronic and thermal Free Energies -595.026401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7061 -1.0531 0.0560 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6515 -85.4037 -86.3047 -2.1271 -0.2591 -0.0140

Report data Creative Commons License
This HTML file Creative Commons License