GENERAL INFO

Title: 000144441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77213
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: -498.697847398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1461 2.3062 -0.0035 5.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0578 -61.9790 -66.5137 4.7362 -0.0076 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -498.697852161 Eh
Zero-point correction 0.168003 Eh
Thermal correction to Energy 0.177277 Eh
Thermal correction to Enthalpy 0.178221 Eh
Thermal correction to Gibbs Free Energy 0.133713 Eh
Sum of electronic and zero-point Energies -498.529849 Eh
Sum of electronic and thermal Energies -498.520575 Eh
Sum of electronic and thermal Enthalpies -498.519631 Eh
Sum of electronic and thermal Free Energies -498.564139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1309 2.3399 0.0008 5.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4399 -62.1112 -66.5137 -4.9928 -0.0021 0.0025

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