GENERAL INFO

Title: 000107060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86210
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: -577.491705179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9992 1.7689 -2.1722 3.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1321 -75.8315 -73.6684 -3.0626 -1.1236 -1.9188

JOB |

Energies

Energy Value Units
SCF Done: -577.491726930 Eh
Zero-point correction 0.235407 Eh
Thermal correction to Energy 0.250522 Eh
Thermal correction to Enthalpy 0.251467 Eh
Thermal correction to Gibbs Free Energy 0.191442 Eh
Sum of electronic and zero-point Energies -577.256320 Eh
Sum of electronic and thermal Energies -577.241205 Eh
Sum of electronic and thermal Enthalpies -577.240260 Eh
Sum of electronic and thermal Free Energies -577.300285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8254 -2.6464 -1.2286 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9434 -73.4392 -76.2858 -0.7903 1.0283 1.9323

Report data Creative Commons License
This HTML file Creative Commons License