GENERAL INFO

Title: 000070980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -536.820730816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5732 0.3571 0.2100 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0011 -65.3016 -74.2094 -5.1360 -0.7359 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -536.820728166 Eh
Zero-point correction 0.172919 Eh
Thermal correction to Energy 0.183965 Eh
Thermal correction to Enthalpy 0.184910 Eh
Thermal correction to Gibbs Free Energy 0.135285 Eh
Sum of electronic and zero-point Energies -536.647809 Eh
Sum of electronic and thermal Energies -536.636763 Eh
Sum of electronic and thermal Enthalpies -536.635819 Eh
Sum of electronic and thermal Free Energies -536.685444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5688 -0.4281 -0.1035 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1649 -65.8809 -73.8150 5.1763 0.3797 -2.3589

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