GENERAL INFO

Title: 000067293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1072.84972888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7405 1.9865 0.6873 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6546 -128.4284 -129.2602 12.9153 0.5020 -7.6968

JOB |

Energies

Energy Value Units
SCF Done: -1072.84972314 Eh
Zero-point correction 0.356486 Eh
Thermal correction to Energy 0.378904 Eh
Thermal correction to Enthalpy 0.379849 Eh
Thermal correction to Gibbs Free Energy 0.300335 Eh
Sum of electronic and zero-point Energies -1072.493237 Eh
Sum of electronic and thermal Energies -1072.470819 Eh
Sum of electronic and thermal Enthalpies -1072.469875 Eh
Sum of electronic and thermal Free Energies -1072.549388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8350 1.9003 0.6854 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2960 -127.1903 -129.4237 14.1456 1.4859 -7.2675

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