GENERAL INFO

Title: 000234338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.825585401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8654 5.0500 -0.2246 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1518 -75.0063 -71.5185 0.4240 -0.9399 0.0953

JOB |

Energies

Energy Value Units
SCF Done: -536.825583074 Eh
Zero-point correction 0.173405 Eh
Thermal correction to Energy 0.183931 Eh
Thermal correction to Enthalpy 0.184875 Eh
Thermal correction to Gibbs Free Energy 0.137192 Eh
Sum of electronic and zero-point Energies -536.652179 Eh
Sum of electronic and thermal Energies -536.641652 Eh
Sum of electronic and thermal Enthalpies -536.640708 Eh
Sum of electronic and thermal Free Energies -536.688391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7971 5.0793 -0.0574 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0600 -75.1076 -71.4622 0.0290 -1.1915 -0.1577

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