GENERAL INFO

Title: 000198593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119308
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: -839.524691876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6640 2.2358 0.0874 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9970 -88.8298 -100.7028 4.3001 0.3621 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -839.524690145 Eh
Zero-point correction 0.217308 Eh
Thermal correction to Energy 0.234214 Eh
Thermal correction to Enthalpy 0.235158 Eh
Thermal correction to Gibbs Free Energy 0.171247 Eh
Sum of electronic and zero-point Energies -839.307382 Eh
Sum of electronic and thermal Energies -839.290476 Eh
Sum of electronic and thermal Enthalpies -839.289532 Eh
Sum of electronic and thermal Free Energies -839.353443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6974 -2.1973 0.0024 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8407 -89.1221 -100.7120 -4.1790 -0.0003 -0.0260

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