GENERAL INFO

Title: 000251301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.084759644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9609 -0.0682 0.5780 1.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6003 -92.9813 -103.4557 -1.1083 4.1850 2.3280

JOB |

Energies

Energy Value Units
SCF Done: -843.084748681 Eh
Zero-point correction 0.282266 Eh
Thermal correction to Energy 0.302031 Eh
Thermal correction to Enthalpy 0.302975 Eh
Thermal correction to Gibbs Free Energy 0.229088 Eh
Sum of electronic and zero-point Energies -842.802483 Eh
Sum of electronic and thermal Energies -842.782718 Eh
Sum of electronic and thermal Enthalpies -842.781773 Eh
Sum of electronic and thermal Free Energies -842.855661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0561 -0.0195 0.3826 1.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4505 -93.7120 -99.9530 -3.9568 6.4217 3.2323

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