GENERAL INFO

Title: 000092890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.749197735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2564 -1.2192 1.5633 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4357 -62.6848 -69.0507 -2.8124 1.9466 -3.2957

JOB |

Energies

Energy Value Units
SCF Done: -498.749193449 Eh
Zero-point correction 0.169748 Eh
Thermal correction to Energy 0.178804 Eh
Thermal correction to Enthalpy 0.179748 Eh
Thermal correction to Gibbs Free Energy 0.135800 Eh
Sum of electronic and zero-point Energies -498.579446 Eh
Sum of electronic and thermal Energies -498.570390 Eh
Sum of electronic and thermal Enthalpies -498.569445 Eh
Sum of electronic and thermal Free Energies -498.613394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 -1.1766 1.5842 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9300 -62.8178 -68.9505 -2.3866 2.0068 -3.3005

Report data Creative Commons License
This HTML file Creative Commons License