GENERAL INFO

Title: 000283974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177865
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: -574.867109163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1776 1.8384 -1.8381 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4357 -69.0212 -78.9779 -0.2457 3.7451 0.1433

JOB |

Energies

Energy Value Units
SCF Done: -574.867071337 Eh
Zero-point correction 0.179060 Eh
Thermal correction to Energy 0.189883 Eh
Thermal correction to Enthalpy 0.190827 Eh
Thermal correction to Gibbs Free Energy 0.143104 Eh
Sum of electronic and zero-point Energies -574.688012 Eh
Sum of electronic and thermal Energies -574.677188 Eh
Sum of electronic and thermal Enthalpies -574.676244 Eh
Sum of electronic and thermal Free Energies -574.723967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2844 1.7525 1.7310 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0013 -68.6621 -78.9918 -0.4486 3.7230 -0.2811

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