GENERAL INFO

Title: 000073996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.946000354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 -3.0783 0.0000 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3895 -57.9472 -69.0365 -0.7177 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -499.945997884 Eh
Zero-point correction 0.187754 Eh
Thermal correction to Energy 0.199617 Eh
Thermal correction to Enthalpy 0.200561 Eh
Thermal correction to Gibbs Free Energy 0.150703 Eh
Sum of electronic and zero-point Energies -499.758244 Eh
Sum of electronic and thermal Energies -499.746381 Eh
Sum of electronic and thermal Enthalpies -499.745437 Eh
Sum of electronic and thermal Free Energies -499.795295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6872 3.0798 0.0000 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4063 -58.2357 -69.0365 0.6513 -0.0004 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License