GENERAL INFO

Title: 000171334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1145.65110631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0380 -6.3738 5.5179 9.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4397 -143.2244 -134.3873 -11.4558 2.8767 1.6362

JOB |

Energies

Energy Value Units
SCF Done: -1145.65129647 Eh
Zero-point correction 0.317542 Eh
Thermal correction to Energy 0.339111 Eh
Thermal correction to Enthalpy 0.340055 Eh
Thermal correction to Gibbs Free Energy 0.267320 Eh
Sum of electronic and zero-point Energies -1145.333755 Eh
Sum of electronic and thermal Energies -1145.312186 Eh
Sum of electronic and thermal Enthalpies -1145.311241 Eh
Sum of electronic and thermal Free Energies -1145.383977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0451 -6.8614 -4.8920 9.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7277 -143.7261 -132.5843 12.4444 2.8353 0.4267

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