GENERAL INFO

Title: 000289740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O5
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: -802.639056524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4991 1.9798 -1.0460 3.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7449 -88.8349 -101.7820 -6.3357 -1.3059 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -802.639028816 Eh
Zero-point correction 0.232818 Eh
Thermal correction to Energy 0.248655 Eh
Thermal correction to Enthalpy 0.249600 Eh
Thermal correction to Gibbs Free Energy 0.189806 Eh
Sum of electronic and zero-point Energies -802.406211 Eh
Sum of electronic and thermal Energies -802.390373 Eh
Sum of electronic and thermal Enthalpies -802.389429 Eh
Sum of electronic and thermal Free Energies -802.449223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 -1.9450 -1.3745 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8994 -88.9186 -100.4930 -6.3154 5.3379 0.7632

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