GENERAL INFO

Title: 000273721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O9
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: -1221.07331797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6878 -3.5809 -1.8243 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1120 -126.0091 -132.2976 -12.3898 -13.7656 5.0667

JOB |

Energies

Energy Value Units
SCF Done: -1221.07327731 Eh
Zero-point correction 0.331152 Eh
Thermal correction to Energy 0.357706 Eh
Thermal correction to Enthalpy 0.358650 Eh
Thermal correction to Gibbs Free Energy 0.269102 Eh
Sum of electronic and zero-point Energies -1220.742125 Eh
Sum of electronic and thermal Energies -1220.715571 Eh
Sum of electronic and thermal Enthalpies -1220.714627 Eh
Sum of electronic and thermal Free Energies -1220.804176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 -3.3864 -0.2473 4.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1958 -114.0415 -136.5197 6.6938 -6.1260 5.6696

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