GENERAL INFO

Title: 000114576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108903
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: -536.806698130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 1.6660 0.2245 1.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7793 -68.0124 -74.2356 8.0230 1.0159 0.7797

JOB |

Energies

Energy Value Units
SCF Done: -536.806737459 Eh
Zero-point correction 0.171718 Eh
Thermal correction to Energy 0.182413 Eh
Thermal correction to Enthalpy 0.183357 Eh
Thermal correction to Gibbs Free Energy 0.133805 Eh
Sum of electronic and zero-point Energies -536.635020 Eh
Sum of electronic and thermal Energies -536.624325 Eh
Sum of electronic and thermal Enthalpies -536.623380 Eh
Sum of electronic and thermal Free Energies -536.672933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 -1.6817 -0.0049 1.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6230 -67.9668 -74.3328 -7.7122 -0.0023 -0.0338

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