GENERAL INFO

Title: 000020129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15052
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: -499.934445605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -0.7253 1.5272 1.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8939 -63.4942 -62.5217 0.5118 -4.1296 -3.4422

JOB |

Energies

Energy Value Units
SCF Done: -499.934458910 Eh
Zero-point correction 0.189614 Eh
Thermal correction to Energy 0.200641 Eh
Thermal correction to Enthalpy 0.201585 Eh
Thermal correction to Gibbs Free Energy 0.152500 Eh
Sum of electronic and zero-point Energies -499.744845 Eh
Sum of electronic and thermal Energies -499.733818 Eh
Sum of electronic and thermal Enthalpies -499.732874 Eh
Sum of electronic and thermal Free Energies -499.781959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6062 1.1880 -1.2566 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0849 -61.4241 -65.3353 -1.9419 3.9418 -2.7442

Report data Creative Commons License
This HTML file Creative Commons License