GENERAL INFO

Title: 000213110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O
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: -536.582037238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3376 -1.0850 0.3369 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2219 -67.4002 -72.5660 -9.8417 3.4200 -2.7556

JOB |

Energies

Energy Value Units
SCF Done: -536.582065456 Eh
Zero-point correction 0.242969 Eh
Thermal correction to Energy 0.254879 Eh
Thermal correction to Enthalpy 0.255824 Eh
Thermal correction to Gibbs Free Energy 0.205294 Eh
Sum of electronic and zero-point Energies -536.339097 Eh
Sum of electronic and thermal Energies -536.327186 Eh
Sum of electronic and thermal Enthalpies -536.326242 Eh
Sum of electronic and thermal Free Energies -536.376772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3239 1.1515 -0.0263 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1422 -66.5970 -73.7256 -10.6839 0.2458 -0.0481

Report data Creative Commons License
This HTML file Creative Commons License