GENERAL INFO

Title: 000235476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5
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: -727.760962390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1997 3.5263 1.0148 4.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6698 -79.5189 -84.0984 7.3828 -0.2347 -1.9465

JOB |

Energies

Energy Value Units
SCF Done: -727.760893681 Eh
Zero-point correction 0.245603 Eh
Thermal correction to Energy 0.260648 Eh
Thermal correction to Enthalpy 0.261593 Eh
Thermal correction to Gibbs Free Energy 0.204150 Eh
Sum of electronic and zero-point Energies -727.515290 Eh
Sum of electronic and thermal Energies -727.500245 Eh
Sum of electronic and thermal Enthalpies -727.499301 Eh
Sum of electronic and thermal Free Energies -727.556744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1884 3.3641 -1.4832 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7543 -79.0566 -84.6828 -7.1564 0.8660 1.8940

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