GENERAL INFO

Title: 000241783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146943
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: -802.641054156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4406 2.5598 -3.0686 4.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8323 -103.2229 -105.2825 -2.7732 9.4310 3.1353

JOB |

Energies

Energy Value Units
SCF Done: -802.641032595 Eh
Zero-point correction 0.232366 Eh
Thermal correction to Energy 0.249620 Eh
Thermal correction to Enthalpy 0.250564 Eh
Thermal correction to Gibbs Free Energy 0.187130 Eh
Sum of electronic and zero-point Energies -802.408667 Eh
Sum of electronic and thermal Energies -802.391412 Eh
Sum of electronic and thermal Enthalpies -802.390468 Eh
Sum of electronic and thermal Free Energies -802.453903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0713 -3.2167 2.5597 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0232 -104.8348 -105.5282 0.3281 -7.9035 4.8776

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