GENERAL INFO

Title: 000266243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6
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: -1026.13639383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2471 -3.4151 2.3474 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4481 -137.5892 -144.0520 11.0510 -6.7317 -7.7263

JOB |

Energies

Energy Value Units
SCF Done: -1026.13644276 Eh
Zero-point correction 0.368542 Eh
Thermal correction to Energy 0.393627 Eh
Thermal correction to Enthalpy 0.394571 Eh
Thermal correction to Gibbs Free Energy 0.310519 Eh
Sum of electronic and zero-point Energies -1025.767901 Eh
Sum of electronic and thermal Energies -1025.742816 Eh
Sum of electronic and thermal Enthalpies -1025.741872 Eh
Sum of electronic and thermal Free Energies -1025.825924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5135 4.0441 -0.2924 4.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1124 -128.3090 -149.2093 -14.5099 1.3954 -0.7130

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