GENERAL INFO

Title: 000157557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 9
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: -1299.47891530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 1.0366 -1.8013 2.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4092 -160.1250 -148.0512 30.3793 -10.1147 9.2404

JOB |

Energies

Energy Value Units
SCF Done: -1299.47883687 Eh
Zero-point correction 0.393274 Eh
Thermal correction to Energy 0.418718 Eh
Thermal correction to Enthalpy 0.419663 Eh
Thermal correction to Gibbs Free Energy 0.336713 Eh
Sum of electronic and zero-point Energies -1299.085563 Eh
Sum of electronic and thermal Energies -1299.060118 Eh
Sum of electronic and thermal Enthalpies -1299.059174 Eh
Sum of electronic and thermal Free Energies -1299.142124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3789 0.8516 1.8889 2.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3365 -157.8407 -149.5192 -29.4008 -13.0299 -9.7944

Report data Creative Commons License
This HTML file Creative Commons License