GENERAL INFO

Title: 000091398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1070.49724301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3324 2.3435 -0.7349 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1229 -131.0842 -131.3546 0.0895 -0.1782 3.6977

JOB |

Energies

Energy Value Units
SCF Done: -1070.49725832 Eh
Zero-point correction 0.315940 Eh
Thermal correction to Energy 0.335807 Eh
Thermal correction to Enthalpy 0.336751 Eh
Thermal correction to Gibbs Free Energy 0.267169 Eh
Sum of electronic and zero-point Energies -1070.181318 Eh
Sum of electronic and thermal Energies -1070.161451 Eh
Sum of electronic and thermal Enthalpies -1070.160507 Eh
Sum of electronic and thermal Free Energies -1070.230089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2667 -2.3735 0.7547 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4780 -130.7489 -131.4404 -1.1301 0.4199 3.6550

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