GENERAL INFO

Title: 000240356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6
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: -1025.03526333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 0.0001 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4769 -150.5789 -119.9570 0.3869 -2.7995 -0.9645

JOB |

Energies

Energy Value Units
SCF Done: -1025.03527052 Eh
Zero-point correction 0.350786 Eh
Thermal correction to Energy 0.374261 Eh
Thermal correction to Enthalpy 0.375205 Eh
Thermal correction to Gibbs Free Energy 0.294044 Eh
Sum of electronic and zero-point Energies -1024.684485 Eh
Sum of electronic and thermal Energies -1024.661009 Eh
Sum of electronic and thermal Enthalpies -1024.660065 Eh
Sum of electronic and thermal Free Energies -1024.741227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5459 -119.8578 -150.6093 -3.1488 -0.3320 0.0088

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