GENERAL INFO

Title: 000053236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.416322008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9783 1.5565 -0.1210 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6237 -88.9971 -83.0192 7.9343 0.1523 -5.6767

JOB |

Energies

Energy Value Units
SCF Done: -612.416297139 Eh
Zero-point correction 0.238671 Eh
Thermal correction to Energy 0.252101 Eh
Thermal correction to Enthalpy 0.253045 Eh
Thermal correction to Gibbs Free Energy 0.197551 Eh
Sum of electronic and zero-point Energies -612.177626 Eh
Sum of electronic and thermal Energies -612.164196 Eh
Sum of electronic and thermal Enthalpies -612.163252 Eh
Sum of electronic and thermal Free Energies -612.218746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 0.7390 1.3884 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1664 -79.8587 -91.9778 2.8747 7.3470 1.6455

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