GENERAL INFO

Title: 000290933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182289
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: -650.487621493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0889 0.9887 -0.0293 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4226 -84.6148 -100.5793 2.0501 -0.1346 -3.2073

JOB |

Energies

Energy Value Units
SCF Done: -650.487644713 Eh
Zero-point correction 0.243079 Eh
Thermal correction to Energy 0.257476 Eh
Thermal correction to Enthalpy 0.258420 Eh
Thermal correction to Gibbs Free Energy 0.200952 Eh
Sum of electronic and zero-point Energies -650.244566 Eh
Sum of electronic and thermal Energies -650.230169 Eh
Sum of electronic and thermal Enthalpies -650.229225 Eh
Sum of electronic and thermal Free Energies -650.286693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0907 0.9680 0.1753 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2486 -84.0464 -101.1695 1.7864 0.7919 -0.4151

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