GENERAL INFO

Title: 000283213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4
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: -875.188429535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 1.6263 0.3856 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9241 -121.7202 -113.1514 -1.1446 4.1248 5.3147

JOB |

Energies

Energy Value Units
SCF Done: -875.188437633 Eh
Zero-point correction 0.293966 Eh
Thermal correction to Energy 0.311356 Eh
Thermal correction to Enthalpy 0.312301 Eh
Thermal correction to Gibbs Free Energy 0.245467 Eh
Sum of electronic and zero-point Energies -874.894472 Eh
Sum of electronic and thermal Energies -874.877081 Eh
Sum of electronic and thermal Enthalpies -874.876137 Eh
Sum of electronic and thermal Free Energies -874.942971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 -1.8946 -0.3018 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4670 -121.4544 -113.7608 1.7474 -2.8554 6.4408

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