GENERAL INFO

Title: 000114747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108905
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: -1069.24472832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 0.5456 -2.8995 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9215 -118.1604 -128.9554 0.0167 0.0709 -2.7119

JOB |

Energies

Energy Value Units
SCF Done: -1069.24473293 Eh
Zero-point correction 0.289181 Eh
Thermal correction to Energy 0.309629 Eh
Thermal correction to Enthalpy 0.310574 Eh
Thermal correction to Gibbs Free Energy 0.236467 Eh
Sum of electronic and zero-point Energies -1068.955552 Eh
Sum of electronic and thermal Energies -1068.935104 Eh
Sum of electronic and thermal Enthalpies -1068.934159 Eh
Sum of electronic and thermal Free Energies -1069.008266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5232 2.9036 2.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9210 -118.3101 -128.8708 -0.0100 -0.0552 -2.5013

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