GENERAL INFO

Title: 000169995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1106.39634310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3610 -0.2820 1.6369 2.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2378 -126.1040 -123.7073 14.7252 -0.5339 8.6050

JOB |

Energies

Energy Value Units
SCF Done: -1106.39632931 Eh
Zero-point correction 0.287527 Eh
Thermal correction to Energy 0.309385 Eh
Thermal correction to Enthalpy 0.310329 Eh
Thermal correction to Gibbs Free Energy 0.234809 Eh
Sum of electronic and zero-point Energies -1106.108803 Eh
Sum of electronic and thermal Energies -1106.086944 Eh
Sum of electronic and thermal Enthalpies -1106.086000 Eh
Sum of electronic and thermal Free Energies -1106.161520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3249 -1.3938 0.9925 2.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3172 -133.1727 -117.8968 10.2071 10.9861 -3.0136

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