GENERAL INFO

Title: 000136423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69631
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: -596.433858390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.7027 0.0001 1.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9304 -79.1206 -94.1539 -0.0010 2.4555 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -596.433848915 Eh
Zero-point correction 0.249397 Eh
Thermal correction to Energy 0.262926 Eh
Thermal correction to Enthalpy 0.263870 Eh
Thermal correction to Gibbs Free Energy 0.209154 Eh
Sum of electronic and zero-point Energies -596.184452 Eh
Sum of electronic and thermal Energies -596.170923 Eh
Sum of electronic and thermal Enthalpies -596.169979 Eh
Sum of electronic and thermal Free Energies -596.224695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.7027 0.0001 1.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8500 -79.3059 -94.2345 -0.0002 -2.2798 0.0004

Report data Creative Commons License
This HTML file Creative Commons License