GENERAL INFO

Title: 000127528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 8
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: -1017.88252788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4423 -0.0266 0.0008 4.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6811 -55.8205 -143.6877 -0.2440 0.0002 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1017.88252784 Eh
Zero-point correction 0.301702 Eh
Thermal correction to Energy 0.321732 Eh
Thermal correction to Enthalpy 0.322676 Eh
Thermal correction to Gibbs Free Energy 0.252516 Eh
Sum of electronic and zero-point Energies -1017.580826 Eh
Sum of electronic and thermal Energies -1017.560796 Eh
Sum of electronic and thermal Enthalpies -1017.559852 Eh
Sum of electronic and thermal Free Energies -1017.630012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4424 0.0014 -0.0008 4.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3787 -55.8191 -143.6877 -0.0178 0.0002 0.0104

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