GENERAL INFO

Title: 000014579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 5
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: -764.595020750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6687 0.6102 -1.4049 4.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4667 -83.4759 -83.0024 8.1670 -6.6566 -8.2505

JOB |

Energies

Energy Value Units
SCF Done: -764.595041044 Eh
Zero-point correction 0.228329 Eh
Thermal correction to Energy 0.244524 Eh
Thermal correction to Enthalpy 0.245468 Eh
Thermal correction to Gibbs Free Energy 0.184435 Eh
Sum of electronic and zero-point Energies -764.366712 Eh
Sum of electronic and thermal Energies -764.350517 Eh
Sum of electronic and thermal Enthalpies -764.349573 Eh
Sum of electronic and thermal Free Energies -764.410606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3614 2.1664 -0.6534 4.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1254 -71.7788 -90.5885 10.1496 0.1412 -3.4123

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