GENERAL INFO

Title: 000234435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.013288734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2904 0.6238 -3.2957 9.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6200 -71.3595 -78.6665 3.3723 4.3755 -3.4841

JOB |

Energies

Energy Value Units
SCF Done: -597.013265729 Eh
Zero-point correction 0.275642 Eh
Thermal correction to Energy 0.289766 Eh
Thermal correction to Enthalpy 0.290710 Eh
Thermal correction to Gibbs Free Energy 0.232471 Eh
Sum of electronic and zero-point Energies -596.737624 Eh
Sum of electronic and thermal Energies -596.723500 Eh
Sum of electronic and thermal Enthalpies -596.722556 Eh
Sum of electronic and thermal Free Energies -596.780794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4774 -2.7688 1.7054 10.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7398 -71.9177 -78.2450 0.9682 -4.6925 4.0390

Report data Creative Commons License
This HTML file Creative Commons License