GENERAL INFO

Title: 000035703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24210
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: -650.019502795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0443 -3.1199 -0.1269 5.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1588 -79.4023 -83.5342 22.0875 -0.5659 -0.4651

JOB |

Energies

Energy Value Units
SCF Done: -650.019484090 Eh
Zero-point correction 0.183504 Eh
Thermal correction to Energy 0.195555 Eh
Thermal correction to Enthalpy 0.196500 Eh
Thermal correction to Gibbs Free Energy 0.145037 Eh
Sum of electronic and zero-point Energies -649.835980 Eh
Sum of electronic and thermal Energies -649.823929 Eh
Sum of electronic and thermal Enthalpies -649.822985 Eh
Sum of electronic and thermal Free Energies -649.874447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9506 3.2403 0.0146 5.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7577 -80.4464 -83.5662 -22.2922 0.0049 0.0181

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