GENERAL INFO

Title: 000273229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O7
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: -1031.46506173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4152 1.2458 -3.1472 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9443 -116.2218 -125.9899 -7.4766 17.4388 -4.3751

JOB |

Energies

Energy Value Units
SCF Done: -1031.46505410 Eh
Zero-point correction 0.297529 Eh
Thermal correction to Energy 0.319240 Eh
Thermal correction to Enthalpy 0.320184 Eh
Thermal correction to Gibbs Free Energy 0.243131 Eh
Sum of electronic and zero-point Energies -1031.167525 Eh
Sum of electronic and thermal Energies -1031.145814 Eh
Sum of electronic and thermal Enthalpies -1031.144870 Eh
Sum of electronic and thermal Free Energies -1031.221923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1540 2.3346 -2.6831 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2569 -118.1075 -126.9362 -11.1067 13.9984 0.8560

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