GENERAL INFO

Title: 000090273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57460
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: -515.493413983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7080 -2.4243 0.1180 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0581 -71.6555 -74.6707 -1.5059 -0.3824 -1.1479

JOB |

Energies

Energy Value Units
SCF Done: -515.493488620 Eh
Zero-point correction 0.231093 Eh
Thermal correction to Energy 0.243331 Eh
Thermal correction to Enthalpy 0.244275 Eh
Thermal correction to Gibbs Free Energy 0.191968 Eh
Sum of electronic and zero-point Energies -515.262395 Eh
Sum of electronic and thermal Energies -515.250158 Eh
Sum of electronic and thermal Enthalpies -515.249214 Eh
Sum of electronic and thermal Free Energies -515.301520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6827 2.4250 0.3759 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2607 -71.5724 -75.0226 1.9257 1.1116 -0.5008

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