GENERAL INFO

Title: 000279790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.361714733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2641 -0.5070 -1.0160 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3999 -75.1400 -67.7290 -6.3347 1.9074 0.1118

JOB |

Energies

Energy Value Units
SCF Done: -535.361698452 Eh
Zero-point correction 0.221578 Eh
Thermal correction to Energy 0.232243 Eh
Thermal correction to Enthalpy 0.233187 Eh
Thermal correction to Gibbs Free Energy 0.185720 Eh
Sum of electronic and zero-point Energies -535.140120 Eh
Sum of electronic and thermal Energies -535.129455 Eh
Sum of electronic and thermal Enthalpies -535.128511 Eh
Sum of electronic and thermal Free Energies -535.175979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2907 -0.4781 0.9419 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8419 -74.9630 -67.7981 6.1516 2.1791 -0.3159

Report data Creative Commons License
This HTML file Creative Commons License