GENERAL INFO

Title: 000102380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.550331867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2939 1.9364 -0.8160 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9687 -76.5469 -81.1153 -10.4598 0.4182 2.2558

JOB |

Energies

Energy Value Units
SCF Done: -542.550328229 Eh
Zero-point correction 0.266259 Eh
Thermal correction to Energy 0.281021 Eh
Thermal correction to Enthalpy 0.281965 Eh
Thermal correction to Gibbs Free Energy 0.225068 Eh
Sum of electronic and zero-point Energies -542.284069 Eh
Sum of electronic and thermal Energies -542.269307 Eh
Sum of electronic and thermal Enthalpies -542.268363 Eh
Sum of electronic and thermal Free Energies -542.325261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2445 -2.0808 -0.6376 3.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4260 -77.3936 -80.8807 -10.7229 -0.9066 -0.0248

Report data Creative Commons License
This HTML file Creative Commons License