GENERAL INFO

Title: 000285682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179091
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: -764.534495840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 -1.2784 1.3727 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9465 -91.6244 -89.6624 -1.7129 -1.1703 -0.2681

JOB |

Energies

Energy Value Units
SCF Done: -764.534461736 Eh
Zero-point correction 0.226307 Eh
Thermal correction to Energy 0.242023 Eh
Thermal correction to Enthalpy 0.242967 Eh
Thermal correction to Gibbs Free Energy 0.183787 Eh
Sum of electronic and zero-point Energies -764.308155 Eh
Sum of electronic and thermal Energies -764.292439 Eh
Sum of electronic and thermal Enthalpies -764.291495 Eh
Sum of electronic and thermal Free Energies -764.350674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4113 -1.1535 -1.4347 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2543 -91.8542 -89.6371 1.2641 -0.8995 0.1048

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