GENERAL INFO

Title: 000213111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124986
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: -536.581980828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1922 -0.2888 -1.3717 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3059 -72.1499 -69.3218 4.1173 9.2767 3.2141

JOB |

Energies

Energy Value Units
SCF Done: -536.582082582 Eh
Zero-point correction 0.242655 Eh
Thermal correction to Energy 0.254657 Eh
Thermal correction to Enthalpy 0.255601 Eh
Thermal correction to Gibbs Free Energy 0.204636 Eh
Sum of electronic and zero-point Energies -536.339427 Eh
Sum of electronic and thermal Energies -536.327425 Eh
Sum of electronic and thermal Enthalpies -536.326481 Eh
Sum of electronic and thermal Free Energies -536.377446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1297 -0.0970 -1.4501 1.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8395 -72.3469 -69.8095 3.3432 9.7957 3.2516

Report data Creative Commons License
This HTML file Creative Commons License