GENERAL INFO

Title: 000296021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -519.319448305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 -0.4186 0.8234 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0479 -76.8772 -67.0577 4.1374 -0.9573 3.4504

JOB |

Energies

Energy Value Units
SCF Done: -519.319472939 Eh
Zero-point correction 0.230019 Eh
Thermal correction to Energy 0.242504 Eh
Thermal correction to Enthalpy 0.243448 Eh
Thermal correction to Gibbs Free Energy 0.190603 Eh
Sum of electronic and zero-point Energies -519.089454 Eh
Sum of electronic and thermal Energies -519.076969 Eh
Sum of electronic and thermal Enthalpies -519.076024 Eh
Sum of electronic and thermal Free Energies -519.128870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3984 0.6927 0.5681 0.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6862 -65.8480 -78.3687 0.1455 -3.2917 -0.9712

Report data Creative Commons License
This HTML file Creative Commons License