GENERAL INFO

Title: 000118189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93161
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: -764.641916873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 -0.8620 -0.6511 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4488 -86.3505 -93.0718 7.8920 8.5023 4.5246

JOB |

Energies

Energy Value Units
SCF Done: -764.641966150 Eh
Zero-point correction 0.227653 Eh
Thermal correction to Energy 0.244179 Eh
Thermal correction to Enthalpy 0.245123 Eh
Thermal correction to Gibbs Free Energy 0.180432 Eh
Sum of electronic and zero-point Energies -764.414313 Eh
Sum of electronic and thermal Energies -764.397787 Eh
Sum of electronic and thermal Enthalpies -764.396843 Eh
Sum of electronic and thermal Free Energies -764.461534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4612 1.0343 0.5966 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8406 -91.4047 -87.8007 -3.2606 -12.3510 1.7647

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