GENERAL INFO

Title: 000016324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.824615360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 -1.2622 0.7596 1.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6149 -59.7242 -53.1389 -0.5895 0.0246 2.6370

JOB |

Energies

Energy Value Units
SCF Done: -423.824620598 Eh
Zero-point correction 0.176041 Eh
Thermal correction to Energy 0.187070 Eh
Thermal correction to Enthalpy 0.188015 Eh
Thermal correction to Gibbs Free Energy 0.136945 Eh
Sum of electronic and zero-point Energies -423.648580 Eh
Sum of electronic and thermal Energies -423.637550 Eh
Sum of electronic and thermal Enthalpies -423.636606 Eh
Sum of electronic and thermal Free Energies -423.687676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 -1.2908 0.7312 1.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5507 -59.8981 -53.1581 0.1634 -0.0172 2.6274

Report data Creative Commons License
This HTML file Creative Commons License