GENERAL INFO

Title: 000186448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110429
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: -1145.70876328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 -2.4912 -0.7591 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2009 -131.3507 -142.5416 12.0501 -9.3939 -4.9467

JOB |

Energies

Energy Value Units
SCF Done: -1145.70880922 Eh
Zero-point correction 0.316038 Eh
Thermal correction to Energy 0.338835 Eh
Thermal correction to Enthalpy 0.339779 Eh
Thermal correction to Gibbs Free Energy 0.262142 Eh
Sum of electronic and zero-point Energies -1145.392771 Eh
Sum of electronic and thermal Energies -1145.369974 Eh
Sum of electronic and thermal Enthalpies -1145.369030 Eh
Sum of electronic and thermal Free Energies -1145.446667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9809 2.2218 -1.0142 4.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7943 -132.5556 -143.5477 10.1725 7.2387 3.5480

Report data Creative Commons License
This HTML file Creative Commons License