GENERAL INFO

Title: 000179557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.612277342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6905 -0.0005 0.0448 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
15.9974 -60.6678 -87.0107 0.0025 -0.0909 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -573.612277760 Eh
Zero-point correction 0.224475 Eh
Thermal correction to Energy 0.235985 Eh
Thermal correction to Enthalpy 0.236929 Eh
Thermal correction to Gibbs Free Energy 0.185949 Eh
Sum of electronic and zero-point Energies -573.387803 Eh
Sum of electronic and thermal Energies -573.376293 Eh
Sum of electronic and thermal Enthalpies -573.375349 Eh
Sum of electronic and thermal Free Energies -573.426328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5445 0.0000 0.0568 2.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8381 -60.6653 -87.0129 0.0004 -0.1787 0.0013

Report data Creative Commons License
This HTML file Creative Commons License