GENERAL INFO

Title: 000075775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 5
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: -839.548746047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0070 2.5246 2.2713 5.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3868 -98.9030 -101.6734 0.0208 -7.9507 -0.4334

JOB |

Energies

Energy Value Units
SCF Done: -839.548748243 Eh
Zero-point correction 0.215813 Eh
Thermal correction to Energy 0.233367 Eh
Thermal correction to Enthalpy 0.234311 Eh
Thermal correction to Gibbs Free Energy 0.167578 Eh
Sum of electronic and zero-point Energies -839.332935 Eh
Sum of electronic and thermal Energies -839.315382 Eh
Sum of electronic and thermal Enthalpies -839.314437 Eh
Sum of electronic and thermal Free Energies -839.381170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1180 2.4942 2.0997 5.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9378 -99.1393 -102.1038 0.2835 -7.4547 -0.8778

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