GENERAL INFO

Title: 000200955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -991.976993872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3042 -0.0407 1.2181 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8394 -101.0164 -117.3276 -14.3139 -5.6012 -1.2404

JOB |

Energies

Energy Value Units
SCF Done: -991.977031840 Eh
Zero-point correction 0.255304 Eh
Thermal correction to Energy 0.274157 Eh
Thermal correction to Enthalpy 0.275101 Eh
Thermal correction to Gibbs Free Energy 0.208529 Eh
Sum of electronic and zero-point Energies -991.721728 Eh
Sum of electronic and thermal Energies -991.702875 Eh
Sum of electronic and thermal Enthalpies -991.701931 Eh
Sum of electronic and thermal Free Energies -991.768503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3511 -0.0810 1.1218 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9584 -100.5347 -118.1469 -13.9852 -5.4435 -0.6926

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