GENERAL INFO

Title: 000269945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.615864827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -5.1433 0.0293 5.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7277 -90.8869 -85.3441 -0.0012 -7.9924 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -726.615861623 Eh
Zero-point correction 0.221852 Eh
Thermal correction to Energy 0.238173 Eh
Thermal correction to Enthalpy 0.239117 Eh
Thermal correction to Gibbs Free Energy 0.172032 Eh
Sum of electronic and zero-point Energies -726.394010 Eh
Sum of electronic and thermal Energies -726.377688 Eh
Sum of electronic and thermal Enthalpies -726.376744 Eh
Sum of electronic and thermal Free Energies -726.443830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -5.1434 -0.0032 5.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1003 -91.4827 -84.9716 0.0263 -8.2953 0.0101

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