GENERAL INFO

Title: 000226324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5
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: -801.513592989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9791 -2.4398 1.7195 4.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2128 -87.5554 -93.9278 -5.5521 -3.3735 6.3716

JOB |

Energies

Energy Value Units
SCF Done: -801.513604027 Eh
Zero-point correction 0.212346 Eh
Thermal correction to Energy 0.228446 Eh
Thermal correction to Enthalpy 0.229390 Eh
Thermal correction to Gibbs Free Energy 0.167617 Eh
Sum of electronic and zero-point Energies -801.301258 Eh
Sum of electronic and thermal Energies -801.285158 Eh
Sum of electronic and thermal Enthalpies -801.284214 Eh
Sum of electronic and thermal Free Energies -801.345987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0024 -2.4552 1.6555 4.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7689 -87.4123 -95.0080 -5.9473 -2.3957 5.9545

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