GENERAL INFO

Title: 000291024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192340
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: -726.578888008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 -2.8703 -0.8553 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3153 -116.2011 -103.6380 -9.0910 -1.5889 -4.6010

JOB |

Energies

Energy Value Units
SCF Done: -726.578866922 Eh
Zero-point correction 0.253788 Eh
Thermal correction to Energy 0.268724 Eh
Thermal correction to Enthalpy 0.269668 Eh
Thermal correction to Gibbs Free Energy 0.209316 Eh
Sum of electronic and zero-point Energies -726.325079 Eh
Sum of electronic and thermal Energies -726.310143 Eh
Sum of electronic and thermal Enthalpies -726.309199 Eh
Sum of electronic and thermal Free Energies -726.369551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -2.7384 -1.3374 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6152 -115.0088 -105.6676 -7.8107 -2.1351 -6.8743

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