GENERAL INFO

Title: 000018953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13181
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: -799.086002212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 4.9107 1.1222 5.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4528 -79.5813 -118.6150 -4.0113 -5.5710 4.6628

JOB |

Energies

Energy Value Units
SCF Done: -799.085991759 Eh
Zero-point correction 0.280471 Eh
Thermal correction to Energy 0.297855 Eh
Thermal correction to Enthalpy 0.298799 Eh
Thermal correction to Gibbs Free Energy 0.232007 Eh
Sum of electronic and zero-point Energies -798.805521 Eh
Sum of electronic and thermal Energies -798.788137 Eh
Sum of electronic and thermal Enthalpies -798.787193 Eh
Sum of electronic and thermal Free Energies -798.853985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 4.9976 0.8330 5.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5877 -80.4110 -119.5713 -4.9564 -3.9961 1.6234

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