GENERAL INFO

Title: 000092227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -684.920881736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1968 1.3754 -0.2763 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7948 -73.0182 -76.7832 -5.2598 -0.5632 -8.0287

JOB |

Energies

Energy Value Units
SCF Done: -684.920885577 Eh
Zero-point correction 0.152242 Eh
Thermal correction to Energy 0.163392 Eh
Thermal correction to Enthalpy 0.164336 Eh
Thermal correction to Gibbs Free Energy 0.113612 Eh
Sum of electronic and zero-point Energies -684.768644 Eh
Sum of electronic and thermal Energies -684.757494 Eh
Sum of electronic and thermal Enthalpies -684.756550 Eh
Sum of electronic and thermal Free Energies -684.807274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -1.1837 -0.0522 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6624 -71.0915 -78.0616 -5.0734 1.2774 7.8479

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