GENERAL INFO

Title: 000197634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120713
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: -1069.34096545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 -4.6745 0.1005 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1638 -133.9939 -133.3187 -16.8929 -6.1107 2.9310

JOB |

Energies

Energy Value Units
SCF Done: -1069.34107328 Eh
Zero-point correction 0.289795 Eh
Thermal correction to Energy 0.310375 Eh
Thermal correction to Enthalpy 0.311319 Eh
Thermal correction to Gibbs Free Energy 0.240687 Eh
Sum of electronic and zero-point Energies -1069.051278 Eh
Sum of electronic and thermal Energies -1069.030699 Eh
Sum of electronic and thermal Enthalpies -1069.029754 Eh
Sum of electronic and thermal Free Energies -1069.100386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 4.6949 0.4092 4.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2006 -135.6526 -133.6123 -15.6333 5.5204 -3.0759

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