GENERAL INFO

Title: 000219146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2
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: -574.883400850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3817 1.2856 -1.8144 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5040 -76.6440 -79.5263 -0.9003 -7.8528 -6.7578

JOB |

Energies

Energy Value Units
SCF Done: -574.883380632 Eh
Zero-point correction 0.178890 Eh
Thermal correction to Energy 0.190038 Eh
Thermal correction to Enthalpy 0.190982 Eh
Thermal correction to Gibbs Free Energy 0.141187 Eh
Sum of electronic and zero-point Energies -574.704491 Eh
Sum of electronic and thermal Energies -574.693342 Eh
Sum of electronic and thermal Enthalpies -574.692398 Eh
Sum of electronic and thermal Free Energies -574.742194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2270 -1.0535 2.1327 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4672 -79.4835 -77.8532 2.7066 7.2853 -5.8455

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