GENERAL INFO

Title: 000236596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.848545153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 1.5696 3.8784 4.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7423 -83.2250 -94.6519 -0.0575 0.0514 -5.1511

JOB |

Energies

Energy Value Units
SCF Done: -765.848699921 Eh
Zero-point correction 0.252504 Eh
Thermal correction to Energy 0.269184 Eh
Thermal correction to Enthalpy 0.270128 Eh
Thermal correction to Gibbs Free Energy 0.206869 Eh
Sum of electronic and zero-point Energies -765.596195 Eh
Sum of electronic and thermal Energies -765.579516 Eh
Sum of electronic and thermal Enthalpies -765.578572 Eh
Sum of electronic and thermal Free Energies -765.641830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.2539 -4.1764 4.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7402 -81.3495 -96.3650 0.0743 0.0361 1.2889

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