GENERAL INFO

Title: 000161100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 6
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: -873.925149731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6519 1.0701 1.6075 6.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2732 -109.6505 -121.2678 9.0476 14.4307 -1.8766

JOB |

Energies

Energy Value Units
SCF Done: -873.925157427 Eh
Zero-point correction 0.349089 Eh
Thermal correction to Energy 0.370739 Eh
Thermal correction to Enthalpy 0.371683 Eh
Thermal correction to Gibbs Free Energy 0.295998 Eh
Sum of electronic and zero-point Energies -873.576069 Eh
Sum of electronic and thermal Energies -873.554418 Eh
Sum of electronic and thermal Enthalpies -873.553474 Eh
Sum of electronic and thermal Free Energies -873.629160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4902 1.3804 1.9846 6.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4274 -110.4820 -122.9091 7.3077 14.2299 -2.3265

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