GENERAL INFO

Title: 000089938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 5
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: -801.500510630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 3.3571 -0.4037 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9631 -74.3518 -93.6555 -4.2817 -2.0242 -0.4644

JOB |

Energies

Energy Value Units
SCF Done: -801.500509737 Eh
Zero-point correction 0.211903 Eh
Thermal correction to Energy 0.228528 Eh
Thermal correction to Enthalpy 0.229472 Eh
Thermal correction to Gibbs Free Energy 0.166182 Eh
Sum of electronic and zero-point Energies -801.288607 Eh
Sum of electronic and thermal Energies -801.271982 Eh
Sum of electronic and thermal Enthalpies -801.271038 Eh
Sum of electronic and thermal Free Energies -801.334328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 3.3710 0.4428 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1682 -74.1287 -93.6550 4.1648 -2.2074 0.3815

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