GENERAL INFO

Title: 000013981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1133.21102070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1167 -0.1912 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9371 -163.5192 -116.7509 0.0035 0.0194 -6.4718

JOB |

Energies

Energy Value Units
SCF Done: -1133.21098715 Eh
Zero-point correction 0.341199 Eh
Thermal correction to Energy 0.363905 Eh
Thermal correction to Enthalpy 0.364849 Eh
Thermal correction to Gibbs Free Energy 0.287702 Eh
Sum of electronic and zero-point Energies -1132.869788 Eh
Sum of electronic and thermal Energies -1132.847082 Eh
Sum of electronic and thermal Enthalpies -1132.846138 Eh
Sum of electronic and thermal Free Energies -1132.923285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1756 0.1393 0.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9354 -115.8826 -164.3341 0.0001 -0.0004 0.4866

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