GENERAL INFO

Title: 000240247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O9
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: -1221.06936933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7089 0.7097 1.9098 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4148 -128.0814 -132.6051 -0.1984 9.1183 2.4785

JOB |

Energies

Energy Value Units
SCF Done: -1221.06928756 Eh
Zero-point correction 0.329428 Eh
Thermal correction to Energy 0.356453 Eh
Thermal correction to Enthalpy 0.357397 Eh
Thermal correction to Gibbs Free Energy 0.269566 Eh
Sum of electronic and zero-point Energies -1220.739860 Eh
Sum of electronic and thermal Energies -1220.712835 Eh
Sum of electronic and thermal Enthalpies -1220.711891 Eh
Sum of electronic and thermal Free Energies -1220.799722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 -1.0606 1.6157 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0655 -138.8545 -128.2012 -9.8644 2.5459 5.0307

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