GENERAL INFO

Title: 000096488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 6
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: -998.020156447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4739 -1.9398 -1.9975 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9569 -108.8374 -129.0926 1.4764 -1.2560 7.3639

JOB |

Energies

Energy Value Units
SCF Done: -998.020133926 Eh
Zero-point correction 0.365914 Eh
Thermal correction to Energy 0.390308 Eh
Thermal correction to Enthalpy 0.391252 Eh
Thermal correction to Gibbs Free Energy 0.306227 Eh
Sum of electronic and zero-point Energies -997.654220 Eh
Sum of electronic and thermal Energies -997.629826 Eh
Sum of electronic and thermal Enthalpies -997.628882 Eh
Sum of electronic and thermal Free Energies -997.713907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1544 1.0609 2.7334 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8702 -119.5191 -119.4424 0.6267 -1.3676 12.0397

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