GENERAL INFO

Title: 000042431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.855957713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7987 -1.3199 -1.4222 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1939 -67.4971 -78.8338 -0.0773 2.3537 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -574.855959671 Eh
Zero-point correction 0.179184 Eh
Thermal correction to Energy 0.190134 Eh
Thermal correction to Enthalpy 0.191078 Eh
Thermal correction to Gibbs Free Energy 0.142428 Eh
Sum of electronic and zero-point Energies -574.676776 Eh
Sum of electronic and thermal Energies -574.665826 Eh
Sum of electronic and thermal Enthalpies -574.664882 Eh
Sum of electronic and thermal Free Energies -574.713532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8248 -1.3248 1.3460 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5741 -67.3798 -78.7669 0.3769 2.1225 -0.5859

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