GENERAL INFO

Title: 000089590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.990388177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 2.5552 -1.7339 4.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7978 -67.1386 -73.9207 -10.7383 -3.4300 0.7306

JOB |

Energies

Energy Value Units
SCF Done: -537.990389384 Eh
Zero-point correction 0.193899 Eh
Thermal correction to Energy 0.205315 Eh
Thermal correction to Enthalpy 0.206259 Eh
Thermal correction to Gibbs Free Energy 0.155927 Eh
Sum of electronic and zero-point Energies -537.796491 Eh
Sum of electronic and thermal Energies -537.785074 Eh
Sum of electronic and thermal Enthalpies -537.784130 Eh
Sum of electronic and thermal Free Energies -537.834462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3604 -2.5939 -1.7060 4.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1674 -67.5287 -73.9640 -11.0758 3.2209 -0.6564

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