GENERAL INFO

Title: 000087985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56797
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: -423.835274083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2414 0.1514 1.6301 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4613 -51.6121 -59.8443 1.8450 5.4024 -0.3604

JOB |

Energies

Energy Value Units
SCF Done: -423.835285533 Eh
Zero-point correction 0.175106 Eh
Thermal correction to Energy 0.186601 Eh
Thermal correction to Enthalpy 0.187545 Eh
Thermal correction to Gibbs Free Energy 0.136238 Eh
Sum of electronic and zero-point Energies -423.660180 Eh
Sum of electronic and thermal Energies -423.648685 Eh
Sum of electronic and thermal Enthalpies -423.647741 Eh
Sum of electronic and thermal Free Energies -423.699047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 -1.0824 1.1888 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6808 -55.5812 -55.7784 -3.4644 4.9629 3.7895

Report data Creative Commons License
This HTML file Creative Commons License