GENERAL INFO

Title: 000254320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -836.042263971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2430 -1.8164 -1.2389 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1587 -101.2196 -121.8161 -13.8598 4.2771 -4.9653

JOB |

Energies

Energy Value Units
SCF Done: -836.042241406 Eh
Zero-point correction 0.269486 Eh
Thermal correction to Energy 0.284488 Eh
Thermal correction to Enthalpy 0.285432 Eh
Thermal correction to Gibbs Free Energy 0.225865 Eh
Sum of electronic and zero-point Energies -835.772755 Eh
Sum of electronic and thermal Energies -835.757754 Eh
Sum of electronic and thermal Enthalpies -835.756810 Eh
Sum of electronic and thermal Free Energies -835.816376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3721 -1.3844 -1.0163 7.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1203 -100.4040 -121.9893 -13.9416 -0.7216 3.6838

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