GENERAL INFO

Title: 000013889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -515.519828563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0001 -0.5969 0.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7075 -70.7189 -72.7425 -0.0004 0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -515.519841348 Eh
Zero-point correction 0.228692 Eh
Thermal correction to Energy 0.239445 Eh
Thermal correction to Enthalpy 0.240389 Eh
Thermal correction to Gibbs Free Energy 0.192307 Eh
Sum of electronic and zero-point Energies -515.291149 Eh
Sum of electronic and thermal Energies -515.280397 Eh
Sum of electronic and thermal Enthalpies -515.279453 Eh
Sum of electronic and thermal Free Energies -515.327534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0002 0.5969 0.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7075 -70.7189 -72.7998 0.0001 0.0023 0.0002

Report data Creative Commons License
This HTML file Creative Commons License