GENERAL INFO

Title: 000041378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.451339788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1361 1.3336 -0.5250 1.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0695 -79.9569 -94.9426 3.2689 2.5871 -3.0909

JOB |

Energies

Energy Value Units
SCF Done: -634.451405116 Eh
Zero-point correction 0.255851 Eh
Thermal correction to Energy 0.269881 Eh
Thermal correction to Enthalpy 0.270825 Eh
Thermal correction to Gibbs Free Energy 0.214623 Eh
Sum of electronic and zero-point Energies -634.195554 Eh
Sum of electronic and thermal Energies -634.181524 Eh
Sum of electronic and thermal Enthalpies -634.180580 Eh
Sum of electronic and thermal Free Energies -634.236782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 1.4092 -0.2883 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8409 -80.1594 -96.2276 3.1094 1.4492 -1.1555

Report data Creative Commons License
This HTML file Creative Commons License