GENERAL INFO

Title: 000187094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111927
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: -536.789542387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 0.0049 0.0170 0.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8752 -80.7683 -66.3689 -0.1597 -0.0864 0.5717

JOB |

Energies

Energy Value Units
SCF Done: -536.789546374 Eh
Zero-point correction 0.174216 Eh
Thermal correction to Energy 0.184446 Eh
Thermal correction to Enthalpy 0.185391 Eh
Thermal correction to Gibbs Free Energy 0.138385 Eh
Sum of electronic and zero-point Energies -536.615330 Eh
Sum of electronic and thermal Energies -536.605100 Eh
Sum of electronic and thermal Enthalpies -536.604156 Eh
Sum of electronic and thermal Free Energies -536.651161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4340 -0.0007 -0.0014 0.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8091 -80.7911 -66.3494 -0.0027 -0.0154 -0.1161

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