GENERAL INFO

Title: 000273948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.425855304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9327 5.6092 -2.1286 6.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1742 -84.6527 -101.1998 -2.2403 -4.0847 3.6905

JOB |

Energies

Energy Value Units
SCF Done: -763.425830775 Eh
Zero-point correction 0.206429 Eh
Thermal correction to Energy 0.220676 Eh
Thermal correction to Enthalpy 0.221621 Eh
Thermal correction to Gibbs Free Energy 0.166785 Eh
Sum of electronic and zero-point Energies -763.219401 Eh
Sum of electronic and thermal Energies -763.205154 Eh
Sum of electronic and thermal Enthalpies -763.204210 Eh
Sum of electronic and thermal Free Energies -763.259046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 5.2163 -2.7880 6.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3260 -83.9405 -101.8616 -2.6832 -3.6450 1.6210

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