GENERAL INFO

Title: 000190781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114127
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: -1072.85565986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3067 2.0831 -2.0682 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9519 -134.4334 -117.1077 20.4745 -7.7140 10.2902

JOB |

Energies

Energy Value Units
SCF Done: -1072.85572950 Eh
Zero-point correction 0.356955 Eh
Thermal correction to Energy 0.379731 Eh
Thermal correction to Enthalpy 0.380675 Eh
Thermal correction to Gibbs Free Energy 0.305720 Eh
Sum of electronic and zero-point Energies -1072.498775 Eh
Sum of electronic and thermal Energies -1072.475999 Eh
Sum of electronic and thermal Enthalpies -1072.475054 Eh
Sum of electronic and thermal Free Energies -1072.550010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7996 2.0490 2.3424 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9245 -146.3947 -120.4044 -18.9542 -4.2376 -14.3399

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