GENERAL INFO

Title: 000014124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -762.222919918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1308 -1.8358 0.8685 2.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1186 -77.5464 -94.5891 6.0067 -7.6010 -4.7985

JOB |

Energies

Energy Value Units
SCF Done: -762.222937825 Eh
Zero-point correction 0.182387 Eh
Thermal correction to Energy 0.197554 Eh
Thermal correction to Enthalpy 0.198498 Eh
Thermal correction to Gibbs Free Energy 0.136198 Eh
Sum of electronic and zero-point Energies -762.040551 Eh
Sum of electronic and thermal Energies -762.025384 Eh
Sum of electronic and thermal Enthalpies -762.024440 Eh
Sum of electronic and thermal Free Energies -762.086740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 1.8658 0.8110 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3927 -76.2564 -95.3448 7.0356 6.3750 4.4546

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