GENERAL INFO

Title: 000096344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64386
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: -577.498350127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6680 1.2485 1.4048 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3474 -68.9425 -83.9900 2.1224 -0.3678 -1.7364

JOB |

Energies

Energy Value Units
SCF Done: -577.498333205 Eh
Zero-point correction 0.235302 Eh
Thermal correction to Energy 0.250212 Eh
Thermal correction to Enthalpy 0.251156 Eh
Thermal correction to Gibbs Free Energy 0.190235 Eh
Sum of electronic and zero-point Energies -577.263031 Eh
Sum of electronic and thermal Energies -577.248121 Eh
Sum of electronic and thermal Enthalpies -577.247177 Eh
Sum of electronic and thermal Free Energies -577.308098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8321 0.9355 1.4434 2.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4533 -81.9941 -71.0696 -0.9376 -3.3840 -4.4498

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