GENERAL INFO

Title: 000245784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5
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: -764.654708376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6689 -0.2056 -0.1869 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8198 -78.4922 -93.2610 -0.6242 4.5387 3.2601

JOB |

Energies

Energy Value Units
SCF Done: -764.654714781 Eh
Zero-point correction 0.231953 Eh
Thermal correction to Energy 0.246469 Eh
Thermal correction to Enthalpy 0.247413 Eh
Thermal correction to Gibbs Free Energy 0.187913 Eh
Sum of electronic and zero-point Energies -764.422762 Eh
Sum of electronic and thermal Energies -764.408246 Eh
Sum of electronic and thermal Enthalpies -764.407302 Eh
Sum of electronic and thermal Free Energies -764.466802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6717 -0.2278 -0.0628 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0688 -78.9638 -93.1409 -0.9530 4.3228 4.1920

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