GENERAL INFO

Title: 000188981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117382
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: -536.752937997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 -5.8083 -1.0558 6.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0030 -73.3852 -72.9268 15.4285 0.5452 0.4960

JOB |

Energies

Energy Value Units
SCF Done: -536.752936722 Eh
Zero-point correction 0.171177 Eh
Thermal correction to Energy 0.182515 Eh
Thermal correction to Enthalpy 0.183459 Eh
Thermal correction to Gibbs Free Energy 0.133545 Eh
Sum of electronic and zero-point Energies -536.581759 Eh
Sum of electronic and thermal Energies -536.570422 Eh
Sum of electronic and thermal Enthalpies -536.569478 Eh
Sum of electronic and thermal Free Energies -536.619391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9290 5.8302 -0.3403 6.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8312 -71.7360 -73.4297 -15.5159 1.9194 1.2005

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