GENERAL INFO

Title: 000058275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6
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: -907.244207853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6727 2.9271 -1.5398 8.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0926 -102.2799 -129.2234 17.9037 18.0089 11.4054

JOB |

Energies

Energy Value Units
SCF Done: -907.244217850 Eh
Zero-point correction 0.265967 Eh
Thermal correction to Energy 0.286118 Eh
Thermal correction to Enthalpy 0.287062 Eh
Thermal correction to Gibbs Free Energy 0.213631 Eh
Sum of electronic and zero-point Energies -906.978251 Eh
Sum of electronic and thermal Energies -906.958100 Eh
Sum of electronic and thermal Enthalpies -906.957156 Eh
Sum of electronic and thermal Free Energies -907.030587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3262 6.3126 -1.2656 8.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7581 -92.5540 -128.7681 -6.2646 7.9237 14.8466

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