GENERAL INFO

Title: 000131493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4
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: -799.066832476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4996 -3.0142 -0.2598 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4644 -109.9396 -113.1343 11.6208 5.5056 2.2026

JOB |

Energies

Energy Value Units
SCF Done: -799.066828076 Eh
Zero-point correction 0.281566 Eh
Thermal correction to Energy 0.298056 Eh
Thermal correction to Enthalpy 0.299000 Eh
Thermal correction to Gibbs Free Energy 0.233906 Eh
Sum of electronic and zero-point Energies -798.785262 Eh
Sum of electronic and thermal Energies -798.768772 Eh
Sum of electronic and thermal Enthalpies -798.767828 Eh
Sum of electronic and thermal Free Energies -798.832922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 -3.0391 0.8006 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6019 -111.6161 -112.3470 -9.9921 7.8893 -2.0409

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