GENERAL INFO

Title: 000194267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 8
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: -1220.78476180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 6.5610 2.9586 7.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7832 -165.3752 -137.8038 -22.3281 -8.5564 -2.7404

JOB |

Energies

Energy Value Units
SCF Done: -1220.78476779 Eh
Zero-point correction 0.321191 Eh
Thermal correction to Energy 0.343348 Eh
Thermal correction to Enthalpy 0.344293 Eh
Thermal correction to Gibbs Free Energy 0.269855 Eh
Sum of electronic and zero-point Energies -1220.463577 Eh
Sum of electronic and thermal Energies -1220.441419 Eh
Sum of electronic and thermal Enthalpies -1220.440475 Eh
Sum of electronic and thermal Free Energies -1220.514912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -7.0104 1.4755 7.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9609 -164.9291 -139.0419 -23.8972 3.3351 0.0278

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