GENERAL INFO

Title: 000053238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33479
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: -651.674037876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 0.9340 -1.2820 1.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0805 -95.8568 -92.1436 7.4151 -5.7025 -4.2913

JOB |

Energies

Energy Value Units
SCF Done: -651.674012993 Eh
Zero-point correction 0.266586 Eh
Thermal correction to Energy 0.281206 Eh
Thermal correction to Enthalpy 0.282150 Eh
Thermal correction to Gibbs Free Energy 0.224345 Eh
Sum of electronic and zero-point Energies -651.407427 Eh
Sum of electronic and thermal Energies -651.392807 Eh
Sum of electronic and thermal Enthalpies -651.391863 Eh
Sum of electronic and thermal Free Energies -651.449668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 -1.4540 -0.6330 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1113 -91.0138 -96.8811 8.9944 0.9229 3.6337

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