GENERAL INFO

Title: 000119261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92914
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: -536.792792630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.7595 2.7364 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0354 -61.3946 -74.6648 5.4968 -8.8876 -0.8459

JOB |

Energies

Energy Value Units
SCF Done: -536.792789181 Eh
Zero-point correction 0.174571 Eh
Thermal correction to Energy 0.184458 Eh
Thermal correction to Enthalpy 0.185402 Eh
Thermal correction to Gibbs Free Energy 0.139681 Eh
Sum of electronic and zero-point Energies -536.618218 Eh
Sum of electronic and thermal Energies -536.608331 Eh
Sum of electronic and thermal Enthalpies -536.607387 Eh
Sum of electronic and thermal Free Energies -536.653108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 -0.7234 -2.7455 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4234 -61.9907 -74.7039 -5.3447 -8.5626 0.4366

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