GENERAL INFO

Title: 000289532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183332
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: -650.045503588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 4.2663 1.6050 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7957 -85.6450 -86.7480 -4.5051 3.6778 -0.8800

JOB |

Energies

Energy Value Units
SCF Done: -650.045527996 Eh
Zero-point correction 0.183320 Eh
Thermal correction to Energy 0.195704 Eh
Thermal correction to Enthalpy 0.196648 Eh
Thermal correction to Gibbs Free Energy 0.143681 Eh
Sum of electronic and zero-point Energies -649.862208 Eh
Sum of electronic and thermal Energies -649.849824 Eh
Sum of electronic and thermal Enthalpies -649.848880 Eh
Sum of electronic and thermal Free Energies -649.901847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 3.8881 -1.5185 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2351 -82.6134 -86.8938 8.2799 3.0622 1.8601

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