GENERAL INFO

Title: 000093792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64899
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: -762.263761610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1580 -4.3722 0.7098 4.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0890 -93.7420 -91.2501 -12.0049 2.7050 0.9681

JOB |

Energies

Energy Value Units
SCF Done: -762.263734453 Eh
Zero-point correction 0.183782 Eh
Thermal correction to Energy 0.198165 Eh
Thermal correction to Enthalpy 0.199109 Eh
Thermal correction to Gibbs Free Energy 0.140841 Eh
Sum of electronic and zero-point Energies -762.079952 Eh
Sum of electronic and thermal Energies -762.065570 Eh
Sum of electronic and thermal Enthalpies -762.064625 Eh
Sum of electronic and thermal Free Energies -762.122894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7322 -4.4216 -0.9356 4.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9624 -95.6844 -91.6618 8.7812 2.6894 -2.0460

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