GENERAL INFO

Title: 000256772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.775818930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7123 -0.6152 -0.0590 0.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5753 -74.8717 -98.2245 7.2992 -0.8516 -6.7819

JOB |

Energies

Energy Value Units
SCF Done: -840.775837256 Eh
Zero-point correction 0.240236 Eh
Thermal correction to Energy 0.256868 Eh
Thermal correction to Enthalpy 0.257812 Eh
Thermal correction to Gibbs Free Energy 0.194825 Eh
Sum of electronic and zero-point Energies -840.535601 Eh
Sum of electronic and thermal Energies -840.518969 Eh
Sum of electronic and thermal Enthalpies -840.518025 Eh
Sum of electronic and thermal Free Energies -840.581012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -0.6229 0.1652 0.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0520 -73.2311 -99.6720 -6.0825 0.2459 2.8328

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