GENERAL INFO

Title: 000042430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 3
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: -649.977723564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5827 -0.3086 -0.5069 5.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1582 -76.9722 -83.4718 -6.0762 -1.4775 -1.6419

JOB |

Energies

Energy Value Units
SCF Done: -649.977718515 Eh
Zero-point correction 0.182822 Eh
Thermal correction to Energy 0.195095 Eh
Thermal correction to Enthalpy 0.196040 Eh
Thermal correction to Gibbs Free Energy 0.144117 Eh
Sum of electronic and zero-point Energies -649.794897 Eh
Sum of electronic and thermal Energies -649.782623 Eh
Sum of electronic and thermal Enthalpies -649.781679 Eh
Sum of electronic and thermal Free Energies -649.833601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5905 -0.2793 0.4325 5.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7302 -76.9469 -83.3607 6.0012 -1.2625 1.6734

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