GENERAL INFO

Title: 000055189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
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: -577.374197390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 -0.4607 -1.7118 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5989 -76.7977 -71.1636 -9.1106 7.7629 -0.7801

JOB |

Energies

Energy Value Units
SCF Done: -577.374197477 Eh
Zero-point correction 0.233119 Eh
Thermal correction to Energy 0.248570 Eh
Thermal correction to Enthalpy 0.249514 Eh
Thermal correction to Gibbs Free Energy 0.188180 Eh
Sum of electronic and zero-point Energies -577.141078 Eh
Sum of electronic and thermal Energies -577.125628 Eh
Sum of electronic and thermal Enthalpies -577.124684 Eh
Sum of electronic and thermal Free Energies -577.186018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9848 -0.4492 1.7015 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0461 -77.1602 -71.2189 9.3199 8.3490 0.4066

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