GENERAL INFO

Title: 000296665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.554158257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 1.8301 1.0909 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0166 -99.2110 -97.5218 1.9766 3.5154 -0.8035

JOB |

Energies

Energy Value Units
SCF Done: -726.554192416 Eh
Zero-point correction 0.255131 Eh
Thermal correction to Energy 0.269275 Eh
Thermal correction to Enthalpy 0.270220 Eh
Thermal correction to Gibbs Free Energy 0.212918 Eh
Sum of electronic and zero-point Energies -726.299061 Eh
Sum of electronic and thermal Energies -726.284917 Eh
Sum of electronic and thermal Enthalpies -726.283973 Eh
Sum of electronic and thermal Free Energies -726.341274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 -1.8506 -1.0995 2.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2778 -99.4585 -97.9589 -2.2005 -3.7487 -1.1920

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