GENERAL INFO

Title: 000170347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 5
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: -589.241269056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9720 1.1048 0.0148 1.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8613 -58.2779 -85.1186 -3.1779 1.0699 0.1120

JOB |

Energies

Energy Value Units
SCF Done: -589.241329069 Eh
Zero-point correction 0.277222 Eh
Thermal correction to Energy 0.292946 Eh
Thermal correction to Enthalpy 0.293890 Eh
Thermal correction to Gibbs Free Energy 0.233740 Eh
Sum of electronic and zero-point Energies -588.964107 Eh
Sum of electronic and thermal Energies -588.948383 Eh
Sum of electronic and thermal Enthalpies -588.947439 Eh
Sum of electronic and thermal Free Energies -589.007589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7994 1.2340 0.0472 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4833 -57.7779 -85.0192 0.3078 1.2593 0.5978

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