GENERAL INFO

Title: 000174590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1069.25468380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4074 6.7285 4.1651 9.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3621 -130.1068 -131.0356 -21.8113 13.5370 -4.5629

JOB |

Energies

Energy Value Units
SCF Done: -1069.25469103 Eh
Zero-point correction 0.289981 Eh
Thermal correction to Energy 0.311200 Eh
Thermal correction to Enthalpy 0.312145 Eh
Thermal correction to Gibbs Free Energy 0.237009 Eh
Sum of electronic and zero-point Energies -1068.964710 Eh
Sum of electronic and thermal Energies -1068.943491 Eh
Sum of electronic and thermal Enthalpies -1068.942547 Eh
Sum of electronic and thermal Free Energies -1069.017682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -7.7952 -3.4341 9.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0827 -135.8311 -130.3656 17.1988 -15.6844 -3.2522

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