GENERAL INFO

Title: 000234218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O7
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: -1146.83640199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4204 -1.4727 3.4116 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7194 -140.0761 -131.4589 1.9181 4.9562 -0.3649

JOB |

Energies

Energy Value Units
SCF Done: -1146.83637360 Eh
Zero-point correction 0.339960 Eh
Thermal correction to Energy 0.362157 Eh
Thermal correction to Enthalpy 0.363101 Eh
Thermal correction to Gibbs Free Energy 0.287384 Eh
Sum of electronic and zero-point Energies -1146.496414 Eh
Sum of electronic and thermal Energies -1146.474216 Eh
Sum of electronic and thermal Enthalpies -1146.473272 Eh
Sum of electronic and thermal Free Energies -1146.548990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 -2.4114 2.5190 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3835 -139.4116 -133.6147 -2.0466 -0.0850 -2.6473

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