GENERAL INFO

Title: 000265705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O7
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: -1260.96277329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 4.6687 -2.3979 5.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6274 -160.5952 -141.8603 3.2947 5.2029 5.0523

JOB |

Energies

Energy Value Units
SCF Done: -1260.96278280 Eh
Zero-point correction 0.353993 Eh
Thermal correction to Energy 0.379441 Eh
Thermal correction to Enthalpy 0.380385 Eh
Thermal correction to Gibbs Free Energy 0.299363 Eh
Sum of electronic and zero-point Energies -1260.608790 Eh
Sum of electronic and thermal Energies -1260.583342 Eh
Sum of electronic and thermal Enthalpies -1260.582398 Eh
Sum of electronic and thermal Free Energies -1260.663420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2598 -4.8290 -2.0576 5.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4046 -161.2023 -141.4137 2.7633 -4.7920 -3.5577

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