GENERAL INFO

Title: 000271316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6
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: -1022.66845707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 -1.2570 3.2912 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0662 -134.4319 -121.7373 -1.0767 -1.9023 -1.2512

JOB |

Energies

Energy Value Units
SCF Done: -1022.66845537 Eh
Zero-point correction 0.311002 Eh
Thermal correction to Energy 0.330960 Eh
Thermal correction to Enthalpy 0.331904 Eh
Thermal correction to Gibbs Free Energy 0.258639 Eh
Sum of electronic and zero-point Energies -1022.357453 Eh
Sum of electronic and thermal Energies -1022.337496 Eh
Sum of electronic and thermal Enthalpies -1022.336552 Eh
Sum of electronic and thermal Free Energies -1022.409816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 0.9486 3.4122 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9862 -134.7434 -121.6918 0.3173 1.6395 -0.2097

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