GENERAL INFO

Title: 000249554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153237
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: -840.737648991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9242 -0.1242 -3.1483 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4183 -84.2536 -104.9650 5.0241 -5.2223 -6.1245

JOB |

Energies

Energy Value Units
SCF Done: -840.737647776 Eh
Zero-point correction 0.240107 Eh
Thermal correction to Energy 0.257948 Eh
Thermal correction to Enthalpy 0.258892 Eh
Thermal correction to Gibbs Free Energy 0.191145 Eh
Sum of electronic and zero-point Energies -840.497541 Eh
Sum of electronic and thermal Energies -840.479700 Eh
Sum of electronic and thermal Enthalpies -840.478756 Eh
Sum of electronic and thermal Free Energies -840.546503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7818 -0.5873 -3.1791 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2048 -83.9341 -107.1963 5.1237 3.3107 2.2097

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