GENERAL INFO

Title: 000047610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31203
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: -1069.29265521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0808 4.2478 -1.5481 6.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9020 -128.4448 -124.5050 -5.3926 13.2581 -0.1259

JOB |

Energies

Energy Value Units
SCF Done: -1069.29259101 Eh
Zero-point correction 0.289837 Eh
Thermal correction to Energy 0.310604 Eh
Thermal correction to Enthalpy 0.311548 Eh
Thermal correction to Gibbs Free Energy 0.239537 Eh
Sum of electronic and zero-point Energies -1069.002754 Eh
Sum of electronic and thermal Energies -1068.981987 Eh
Sum of electronic and thermal Enthalpies -1068.981043 Eh
Sum of electronic and thermal Free Energies -1069.053054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8899 4.6347 0.6945 6.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3618 -129.4303 -124.8316 7.0433 11.6801 0.4270

Report data Creative Commons License
This HTML file Creative Commons License