GENERAL INFO

Title: 000245430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152466
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: -764.589629546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1058 3.7189 0.7735 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7136 -90.4735 -87.1633 -2.9123 4.6863 -1.0136

JOB |

Energies

Energy Value Units
SCF Done: -764.589669392 Eh
Zero-point correction 0.226008 Eh
Thermal correction to Energy 0.243230 Eh
Thermal correction to Enthalpy 0.244174 Eh
Thermal correction to Gibbs Free Energy 0.177463 Eh
Sum of electronic and zero-point Energies -764.363662 Eh
Sum of electronic and thermal Energies -764.346440 Eh
Sum of electronic and thermal Enthalpies -764.345496 Eh
Sum of electronic and thermal Free Energies -764.412207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2239 3.6829 0.5964 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1720 -91.2602 -86.7312 -3.4040 5.2466 -0.9430

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