GENERAL INFO

Title: 000186328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O7
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: -1183.70903126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4623 0.5290 1.5638 1.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3739 -143.0968 -135.5900 -12.9944 4.1615 -4.0704

JOB |

Energies

Energy Value Units
SCF Done: -1183.70894696 Eh
Zero-point correction 0.323615 Eh
Thermal correction to Energy 0.345987 Eh
Thermal correction to Enthalpy 0.346931 Eh
Thermal correction to Gibbs Free Energy 0.268948 Eh
Sum of electronic and zero-point Energies -1183.385332 Eh
Sum of electronic and thermal Energies -1183.362960 Eh
Sum of electronic and thermal Enthalpies -1183.362016 Eh
Sum of electronic and thermal Free Energies -1183.439999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -0.9111 -1.4281 1.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7915 -135.2139 -146.0952 9.6994 -3.3737 4.5727

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