GENERAL INFO

Title: 000281094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176098
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: -835.969172719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7198 -0.6258 0.0640 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0932 -95.1234 -126.1383 3.2526 -0.1421 -2.6285

JOB |

Energies

Energy Value Units
SCF Done: -835.969159971 Eh
Zero-point correction 0.265407 Eh
Thermal correction to Energy 0.282086 Eh
Thermal correction to Enthalpy 0.283031 Eh
Thermal correction to Gibbs Free Energy 0.219293 Eh
Sum of electronic and zero-point Energies -835.703753 Eh
Sum of electronic and thermal Energies -835.687074 Eh
Sum of electronic and thermal Enthalpies -835.686129 Eh
Sum of electronic and thermal Free Energies -835.749867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7109 -0.6811 -0.0094 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1741 -94.9890 -126.3599 3.3511 0.0135 -0.0458

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