GENERAL INFO

Title: 000241512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.519143205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0412 -0.8317 0.3362 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4307 -85.3692 -95.5342 -0.1006 1.2553 -8.4213

JOB |

Energies

Energy Value Units
SCF Done: -650.519066368 Eh
Zero-point correction 0.246544 Eh
Thermal correction to Energy 0.259571 Eh
Thermal correction to Enthalpy 0.260515 Eh
Thermal correction to Gibbs Free Energy 0.206886 Eh
Sum of electronic and zero-point Energies -650.272523 Eh
Sum of electronic and thermal Energies -650.259495 Eh
Sum of electronic and thermal Enthalpies -650.258551 Eh
Sum of electronic and thermal Free Energies -650.312180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0518 -0.8309 0.1695 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3139 -80.6633 -100.3060 0.4419 0.8722 -0.3390

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