GENERAL INFO

Title: 000221637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -649.918565112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8945 -1.4388 1.0570 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8260 -74.5263 -83.7541 0.9562 1.8745 6.2483

JOB |

Energies

Energy Value Units
SCF Done: -649.918528516 Eh
Zero-point correction 0.179952 Eh
Thermal correction to Energy 0.193392 Eh
Thermal correction to Enthalpy 0.194336 Eh
Thermal correction to Gibbs Free Energy 0.135810 Eh
Sum of electronic and zero-point Energies -649.738577 Eh
Sum of electronic and thermal Energies -649.725137 Eh
Sum of electronic and thermal Enthalpies -649.724193 Eh
Sum of electronic and thermal Free Energies -649.782719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 0.7569 -1.6023 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7547 -71.2961 -86.8121 -1.7554 -1.4167 -0.0546

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