GENERAL INFO

Title: 000255484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156495
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: -650.006146382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1786 1.8782 3.2826 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2092 -85.8661 -86.0448 -6.9420 -17.4192 -2.9549

JOB |

Energies

Energy Value Units
SCF Done: -650.006124016 Eh
Zero-point correction 0.183957 Eh
Thermal correction to Energy 0.195924 Eh
Thermal correction to Enthalpy 0.196868 Eh
Thermal correction to Gibbs Free Energy 0.145114 Eh
Sum of electronic and zero-point Energies -649.822167 Eh
Sum of electronic and thermal Energies -649.810200 Eh
Sum of electronic and thermal Enthalpies -649.809256 Eh
Sum of electronic and thermal Free Energies -649.861010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6219 -3.6047 0.2611 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6023 -83.0648 -83.5802 21.3998 0.2136 0.3914

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