GENERAL INFO

Title: 000170081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3 O 1
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: -516.892090916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 -1.4744 -1.3953 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7269 -72.2550 -63.8663 1.3273 -4.6064 -0.2390

JOB |

Energies

Energy Value Units
SCF Done: -516.892102309 Eh
Zero-point correction 0.267017 Eh
Thermal correction to Energy 0.282100 Eh
Thermal correction to Enthalpy 0.283044 Eh
Thermal correction to Gibbs Free Energy 0.223192 Eh
Sum of electronic and zero-point Energies -516.625085 Eh
Sum of electronic and thermal Energies -516.610002 Eh
Sum of electronic and thermal Enthalpies -516.609058 Eh
Sum of electronic and thermal Free Energies -516.668910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4432 -1.5878 -1.2676 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7789 -72.2486 -63.9273 0.9165 -4.7443 0.3874

Report data Creative Commons License
This HTML file Creative Commons License