GENERAL INFO

Title: 000240134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O5
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: -841.894590765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1726 2.8390 -0.4541 3.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2305 -101.1271 -97.0712 4.3540 -12.7527 -2.7480

JOB |

Energies

Energy Value Units
SCF Done: -841.894537186 Eh
Zero-point correction 0.262356 Eh
Thermal correction to Energy 0.280495 Eh
Thermal correction to Enthalpy 0.281440 Eh
Thermal correction to Gibbs Free Energy 0.211988 Eh
Sum of electronic and zero-point Energies -841.632181 Eh
Sum of electronic and thermal Energies -841.614042 Eh
Sum of electronic and thermal Enthalpies -841.613098 Eh
Sum of electronic and thermal Free Energies -841.682549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3746 1.1183 2.4689 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8324 -94.1353 -103.6282 14.4952 2.5525 1.6055

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