GENERAL INFO

Title: 000055995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3
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: -515.447598486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7820 6.4210 -2.5114 6.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3167 -83.7614 -71.3357 -5.2229 -5.7675 5.1228

JOB |

Energies

Energy Value Units
SCF Done: -515.447562709 Eh
Zero-point correction 0.227095 Eh
Thermal correction to Energy 0.240526 Eh
Thermal correction to Enthalpy 0.241470 Eh
Thermal correction to Gibbs Free Energy 0.185231 Eh
Sum of electronic and zero-point Energies -515.220468 Eh
Sum of electronic and thermal Energies -515.207037 Eh
Sum of electronic and thermal Enthalpies -515.206093 Eh
Sum of electronic and thermal Free Energies -515.262332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0248 6.5561 2.0274 6.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0649 -86.2964 -71.2303 5.9296 -8.2912 -3.4455

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