GENERAL INFO

Title: 000176970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1071.69133975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2687 6.8846 -0.8661 7.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0754 -129.6405 -134.8303 8.3945 1.8799 -4.4325

JOB |

Energies

Energy Value Units
SCF Done: -1071.69128670 Eh
Zero-point correction 0.333099 Eh
Thermal correction to Energy 0.356000 Eh
Thermal correction to Enthalpy 0.356944 Eh
Thermal correction to Gibbs Free Energy 0.280441 Eh
Sum of electronic and zero-point Energies -1071.358188 Eh
Sum of electronic and thermal Energies -1071.335287 Eh
Sum of electronic and thermal Enthalpies -1071.334342 Eh
Sum of electronic and thermal Free Energies -1071.410845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6356 -6.8058 -0.1490 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9102 -129.2832 -135.6007 6.9789 -3.0276 3.7305

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