GENERAL INFO

Title: 000282156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.750768043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 1.8323 2.4138 3.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4570 -83.8867 -83.4634 0.5198 0.8826 -5.2979

JOB |

Energies

Energy Value Units
SCF Done: -543.750835948 Eh
Zero-point correction 0.295759 Eh
Thermal correction to Energy 0.308489 Eh
Thermal correction to Enthalpy 0.309434 Eh
Thermal correction to Gibbs Free Energy 0.256708 Eh
Sum of electronic and zero-point Energies -543.455077 Eh
Sum of electronic and thermal Energies -543.442346 Eh
Sum of electronic and thermal Enthalpies -543.441402 Eh
Sum of electronic and thermal Free Energies -543.494128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 1.6353 -2.5547 3.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5392 -82.9096 -84.3571 -0.7934 1.1249 5.1801

Report data Creative Commons License
This HTML file Creative Commons License