GENERAL INFO

Title: 000228026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3
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: -478.662612842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7396 -1.4719 0.6298 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7666 -64.1819 -70.6473 1.8536 -1.8002 -2.1457

JOB |

Energies

Energy Value Units
SCF Done: -478.662591350 Eh
Zero-point correction 0.249620 Eh
Thermal correction to Energy 0.261598 Eh
Thermal correction to Enthalpy 0.262542 Eh
Thermal correction to Gibbs Free Energy 0.211484 Eh
Sum of electronic and zero-point Energies -478.412971 Eh
Sum of electronic and thermal Energies -478.400994 Eh
Sum of electronic and thermal Enthalpies -478.400049 Eh
Sum of electronic and thermal Free Energies -478.451107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7598 -1.4563 0.5756 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8703 -64.1009 -70.8380 1.6793 -1.7246 -1.7931

Report data Creative Commons License
This HTML file Creative Commons License