GENERAL INFO

Title: 000260968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4
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: -796.786261786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3731 -0.7938 -0.9810 5.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2574 -103.7355 -106.5332 -8.1707 -9.0863 11.1973

JOB |

Energies

Energy Value Units
SCF Done: -796.786236893 Eh
Zero-point correction 0.240987 Eh
Thermal correction to Energy 0.254876 Eh
Thermal correction to Enthalpy 0.255820 Eh
Thermal correction to Gibbs Free Energy 0.198351 Eh
Sum of electronic and zero-point Energies -796.545250 Eh
Sum of electronic and thermal Energies -796.531361 Eh
Sum of electronic and thermal Enthalpies -796.530417 Eh
Sum of electronic and thermal Free Energies -796.587886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4526 -0.8571 -0.0043 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7262 -95.5217 -116.5094 -12.9468 -1.2025 0.7905

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