GENERAL INFO

Title: 000297916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O7
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: -1184.91958052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 -0.8903 -2.4668 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5198 -146.2831 -141.8176 0.9034 2.2167 8.7890

JOB |

Energies

Energy Value Units
SCF Done: -1184.91954070 Eh
Zero-point correction 0.340221 Eh
Thermal correction to Energy 0.366200 Eh
Thermal correction to Enthalpy 0.367144 Eh
Thermal correction to Gibbs Free Energy 0.281029 Eh
Sum of electronic and zero-point Energies -1184.579319 Eh
Sum of electronic and thermal Energies -1184.553340 Eh
Sum of electronic and thermal Enthalpies -1184.552396 Eh
Sum of electronic and thermal Free Energies -1184.638512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9501 1.0827 -2.4629 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9956 -143.3174 -140.1361 -12.3871 -7.3154 -5.9090

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