GENERAL INFO

Title: 000245699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O5
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: -762.261579721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 -0.4338 1.5284 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6842 -76.7433 -94.0731 -1.8808 1.4318 -0.3574

JOB |

Energies

Energy Value Units
SCF Done: -762.261600171 Eh
Zero-point correction 0.184683 Eh
Thermal correction to Energy 0.198942 Eh
Thermal correction to Enthalpy 0.199886 Eh
Thermal correction to Gibbs Free Energy 0.140885 Eh
Sum of electronic and zero-point Energies -762.076917 Eh
Sum of electronic and thermal Energies -762.062658 Eh
Sum of electronic and thermal Enthalpies -762.061714 Eh
Sum of electronic and thermal Free Energies -762.120716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 0.5201 1.5139 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2473 -77.1030 -94.0960 -1.0600 -1.2930 -0.2880

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