GENERAL INFO

Title: 000198725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 7
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: -953.011040528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5399 2.6088 1.0595 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7422 -99.6053 -110.8417 5.2658 0.2656 0.0295

JOB |

Energies

Energy Value Units
SCF Done: -953.011036615 Eh
Zero-point correction 0.245481 Eh
Thermal correction to Energy 0.262803 Eh
Thermal correction to Enthalpy 0.263747 Eh
Thermal correction to Gibbs Free Energy 0.198418 Eh
Sum of electronic and zero-point Energies -952.765556 Eh
Sum of electronic and thermal Energies -952.748234 Eh
Sum of electronic and thermal Enthalpies -952.747290 Eh
Sum of electronic and thermal Free Energies -952.812618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 -2.0018 -1.9740 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6431 -101.1970 -109.6546 -4.9457 -1.9777 3.6580

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