GENERAL INFO

Title: 000259148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3
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: -703.397455675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 -0.6523 0.1313 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0223 -100.8490 -97.1265 -7.9698 1.5393 -4.1304

JOB |

Energies

Energy Value Units
SCF Done: -703.397455722 Eh
Zero-point correction 0.216471 Eh
Thermal correction to Energy 0.229193 Eh
Thermal correction to Enthalpy 0.230137 Eh
Thermal correction to Gibbs Free Energy 0.176383 Eh
Sum of electronic and zero-point Energies -703.180985 Eh
Sum of electronic and thermal Energies -703.168263 Eh
Sum of electronic and thermal Enthalpies -703.167319 Eh
Sum of electronic and thermal Free Energies -703.221073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 0.6492 0.1424 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9701 -97.2625 -100.7844 7.8557 1.8008 -4.1773

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