GENERAL INFO

Title: 000000347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 7
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: -1031.43763876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2719 0.3836 0.2419 2.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8535 -127.7397 -115.6605 0.1001 -4.7786 3.6725

JOB |

Energies

Energy Value Units
SCF Done: -1031.43766531 Eh
Zero-point correction 0.300171 Eh
Thermal correction to Energy 0.320412 Eh
Thermal correction to Enthalpy 0.321356 Eh
Thermal correction to Gibbs Free Energy 0.249219 Eh
Sum of electronic and zero-point Energies -1031.137495 Eh
Sum of electronic and thermal Energies -1031.117254 Eh
Sum of electronic and thermal Enthalpies -1031.116310 Eh
Sum of electronic and thermal Free Energies -1031.188446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2794 -0.3098 0.2756 2.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8545 -124.0230 -119.4699 -3.3597 2.0672 -6.5901

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