GENERAL INFO

Title: 000189955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -800.280238028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -0.0349 -0.0016 0.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0250 -119.1576 -102.3749 -1.9652 -4.4398 4.9764

JOB |

Energies

Energy Value Units
SCF Done: -800.280220836 Eh
Zero-point correction 0.302228 Eh
Thermal correction to Energy 0.320908 Eh
Thermal correction to Enthalpy 0.321852 Eh
Thermal correction to Gibbs Free Energy 0.254052 Eh
Sum of electronic and zero-point Energies -799.977993 Eh
Sum of electronic and thermal Energies -799.959313 Eh
Sum of electronic and thermal Enthalpies -799.958369 Eh
Sum of electronic and thermal Free Energies -800.026169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 -0.0113 -0.0356 0.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0282 -101.0375 -120.5322 4.6210 0.1279 0.0699

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