GENERAL INFO

Title: 000055595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 7
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: -1146.82247310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3586 0.6584 0.3448 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2879 -137.6195 -139.1428 -32.4397 -5.7840 -1.2057

JOB |

Energies

Energy Value Units
SCF Done: -1146.82248658 Eh
Zero-point correction 0.334902 Eh
Thermal correction to Energy 0.360498 Eh
Thermal correction to Enthalpy 0.361442 Eh
Thermal correction to Gibbs Free Energy 0.272651 Eh
Sum of electronic and zero-point Energies -1146.487584 Eh
Sum of electronic and thermal Energies -1146.461989 Eh
Sum of electronic and thermal Enthalpies -1146.461045 Eh
Sum of electronic and thermal Free Energies -1146.549836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3354 -0.7557 -0.2994 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9946 -140.2184 -138.6521 30.9868 4.0247 -0.7549

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