GENERAL INFO

Title: 000298661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187314
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: -574.859746069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 1.3027 0.7413 1.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9828 -73.9832 -75.4291 -2.2065 -0.3011 -1.6371

JOB |

Energies

Energy Value Units
SCF Done: -574.859759823 Eh
Zero-point correction 0.179028 Eh
Thermal correction to Energy 0.190321 Eh
Thermal correction to Enthalpy 0.191265 Eh
Thermal correction to Gibbs Free Energy 0.140307 Eh
Sum of electronic and zero-point Energies -574.680731 Eh
Sum of electronic and thermal Energies -574.669439 Eh
Sum of electronic and thermal Enthalpies -574.668495 Eh
Sum of electronic and thermal Free Energies -574.719453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 1.3760 0.7112 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5455 -73.8271 -75.1543 -2.6291 -0.6778 -1.4801

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