GENERAL INFO

Title: 000229903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141252
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: -726.592016378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -1.4850 0.0247 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1114 -76.8487 -88.8776 0.1864 8.9154 -0.2217

JOB |

Energies

Energy Value Units
SCF Done: -726.592026800 Eh
Zero-point correction 0.220933 Eh
Thermal correction to Energy 0.237495 Eh
Thermal correction to Enthalpy 0.238439 Eh
Thermal correction to Gibbs Free Energy 0.172300 Eh
Sum of electronic and zero-point Energies -726.371094 Eh
Sum of electronic and thermal Energies -726.354532 Eh
Sum of electronic and thermal Enthalpies -726.353588 Eh
Sum of electronic and thermal Free Energies -726.419727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4852 -0.0015 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8184 -77.0483 -89.1737 0.0209 -8.5824 0.0184

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