GENERAL INFO

Title: 000069060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42778
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: -1072.87979383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7898 2.6863 0.7923 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5661 -111.4072 -127.9948 -2.6602 10.9460 0.2342

JOB |

Energies

Energy Value Units
SCF Done: -1072.87968470 Eh
Zero-point correction 0.355445 Eh
Thermal correction to Energy 0.378608 Eh
Thermal correction to Enthalpy 0.379553 Eh
Thermal correction to Gibbs Free Energy 0.300096 Eh
Sum of electronic and zero-point Energies -1072.524240 Eh
Sum of electronic and thermal Energies -1072.501076 Eh
Sum of electronic and thermal Enthalpies -1072.500132 Eh
Sum of electronic and thermal Free Energies -1072.579588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4670 -4.0019 -0.3289 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9895 -113.0463 -128.4019 3.7293 -10.8640 2.6673

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