GENERAL INFO

Title: 000080083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -914.501994193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5124 -0.1847 0.0030 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4998 -87.6474 -120.9860 -1.2415 0.0118 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -914.501987716 Eh
Zero-point correction 0.320395 Eh
Thermal correction to Energy 0.339250 Eh
Thermal correction to Enthalpy 0.340194 Eh
Thermal correction to Gibbs Free Energy 0.273679 Eh
Sum of electronic and zero-point Energies -914.181592 Eh
Sum of electronic and thermal Energies -914.162738 Eh
Sum of electronic and thermal Enthalpies -914.161794 Eh
Sum of electronic and thermal Free Energies -914.228309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5030 0.2877 -0.0030 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3562 -87.7796 -120.9860 1.9257 -0.0117 0.0092

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