GENERAL INFO

Title: 000145715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -439.245469921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4246 0.4656 -3.6689 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8366 -57.4537 -67.3526 -1.1137 -0.0584 1.2678

JOB |

Energies

Energy Value Units
SCF Done: -439.245487955 Eh
Zero-point correction 0.215732 Eh
Thermal correction to Energy 0.227010 Eh
Thermal correction to Enthalpy 0.227955 Eh
Thermal correction to Gibbs Free Energy 0.178198 Eh
Sum of electronic and zero-point Energies -439.029756 Eh
Sum of electronic and thermal Energies -439.018478 Eh
Sum of electronic and thermal Enthalpies -439.017533 Eh
Sum of electronic and thermal Free Energies -439.067290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -0.3843 3.6821 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8649 -57.3675 -67.8994 1.1112 0.0791 1.0069

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