GENERAL INFO

Title: 000154373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.578799308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7870 -4.3324 1.6695 4.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8883 -72.0108 -79.8838 -1.0719 2.4104 -6.1056

JOB |

Energies

Energy Value Units
SCF Done: -652.578754635 Eh
Zero-point correction 0.241069 Eh
Thermal correction to Energy 0.256501 Eh
Thermal correction to Enthalpy 0.257446 Eh
Thermal correction to Gibbs Free Energy 0.197296 Eh
Sum of electronic and zero-point Energies -652.337686 Eh
Sum of electronic and thermal Energies -652.322253 Eh
Sum of electronic and thermal Enthalpies -652.321309 Eh
Sum of electronic and thermal Free Energies -652.381458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 4.5709 -0.5127 4.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9033 -69.5992 -82.6943 0.8220 -2.4890 -3.1849

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