GENERAL INFO

Title: 000228604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.675006280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3028 2.5985 -1.6191 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7976 -50.5913 -50.9179 3.9071 -5.1658 3.2577

JOB |

Energies

Energy Value Units
SCF Done: -348.675029939 Eh
Zero-point correction 0.170519 Eh
Thermal correction to Energy 0.180796 Eh
Thermal correction to Enthalpy 0.181740 Eh
Thermal correction to Gibbs Free Energy 0.133473 Eh
Sum of electronic and zero-point Energies -348.504511 Eh
Sum of electronic and thermal Energies -348.494234 Eh
Sum of electronic and thermal Enthalpies -348.493290 Eh
Sum of electronic and thermal Free Energies -348.541557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 2.4443 1.8458 3.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7501 -50.3959 -51.4301 -3.4280 -5.4560 -3.2883

Report data Creative Commons License
This HTML file Creative Commons License