GENERAL INFO

Title: 000149511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84088
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: -907.336723156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -2.4942 2.4096 3.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2186 -118.7436 -130.5815 -7.4063 -1.9094 2.2171

JOB |

Energies

Energy Value Units
SCF Done: -907.336707371 Eh
Zero-point correction 0.271488 Eh
Thermal correction to Energy 0.289396 Eh
Thermal correction to Enthalpy 0.290340 Eh
Thermal correction to Gibbs Free Energy 0.224494 Eh
Sum of electronic and zero-point Energies -907.065219 Eh
Sum of electronic and thermal Energies -907.047311 Eh
Sum of electronic and thermal Enthalpies -907.046367 Eh
Sum of electronic and thermal Free Energies -907.112213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 2.3712 2.5306 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1270 -118.5762 -130.4614 -7.2140 1.0991 -1.3817

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