GENERAL INFO

Title: 000159578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1107.57004373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5764 -3.9730 -6.6374 7.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6101 -134.4696 -132.2403 8.3903 3.8390 1.9419

JOB |

Energies

Energy Value Units
SCF Done: -1107.57000547 Eh
Zero-point correction 0.311590 Eh
Thermal correction to Energy 0.331958 Eh
Thermal correction to Enthalpy 0.332902 Eh
Thermal correction to Gibbs Free Energy 0.264706 Eh
Sum of electronic and zero-point Energies -1107.258416 Eh
Sum of electronic and thermal Energies -1107.238048 Eh
Sum of electronic and thermal Enthalpies -1107.237103 Eh
Sum of electronic and thermal Free Energies -1107.305300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4280 -3.6124 -6.5861 7.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7296 -136.6611 -132.8817 9.4901 5.0548 0.7994

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