GENERAL INFO

Title: 000201619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.680841386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 -2.8350 1.8438 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7743 -91.8450 -98.5859 -10.9773 5.0817 3.2340

JOB |

Energies

Energy Value Units
SCF Done: -651.680846191 Eh
Zero-point correction 0.266550 Eh
Thermal correction to Energy 0.281088 Eh
Thermal correction to Enthalpy 0.282033 Eh
Thermal correction to Gibbs Free Energy 0.221047 Eh
Sum of electronic and zero-point Energies -651.414297 Eh
Sum of electronic and thermal Energies -651.399758 Eh
Sum of electronic and thermal Enthalpies -651.398814 Eh
Sum of electronic and thermal Free Energies -651.459800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9823 -3.2881 -0.8525 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3962 -94.9450 -95.9238 12.1206 1.3541 -4.3761

Report data Creative Commons License
This HTML file Creative Commons License