GENERAL INFO

Title: 000082728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -480.994163289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8651 -1.7726 0.9160 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7206 -74.5319 -66.9305 9.7356 -1.4346 -1.2450

JOB |

Energies

Energy Value Units
SCF Done: -480.994167468 Eh
Zero-point correction 0.290593 Eh
Thermal correction to Energy 0.305721 Eh
Thermal correction to Enthalpy 0.306665 Eh
Thermal correction to Gibbs Free Energy 0.246688 Eh
Sum of electronic and zero-point Energies -480.703574 Eh
Sum of electronic and thermal Energies -480.688447 Eh
Sum of electronic and thermal Enthalpies -480.687503 Eh
Sum of electronic and thermal Free Energies -480.747480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8633 -1.7914 0.8803 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6640 -74.7047 -66.9979 9.7470 -1.3105 -1.3529

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