GENERAL INFO

Title: 000161774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101528
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: -596.433411356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 -0.4229 -0.8747 1.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1083 -79.3400 -94.8983 1.4828 2.6929 0.7522

JOB |

Energies

Energy Value Units
SCF Done: -596.433424847 Eh
Zero-point correction 0.252277 Eh
Thermal correction to Energy 0.264563 Eh
Thermal correction to Enthalpy 0.265507 Eh
Thermal correction to Gibbs Free Energy 0.214124 Eh
Sum of electronic and zero-point Energies -596.181147 Eh
Sum of electronic and thermal Energies -596.168862 Eh
Sum of electronic and thermal Enthalpies -596.167918 Eh
Sum of electronic and thermal Free Energies -596.219301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 -0.4315 0.8568 1.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3202 -79.3283 -94.9938 -1.4762 2.3491 -0.4625

Report data Creative Commons License
This HTML file Creative Commons License