GENERAL INFO

Title: 000112055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -614.345993037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9774 -0.4669 -1.5804 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5580 -90.4426 -73.2806 -1.6677 -5.0140 -1.7678

JOB |

Energies

Energy Value Units
SCF Done: -614.345984201 Eh
Zero-point correction 0.219816 Eh
Thermal correction to Energy 0.233861 Eh
Thermal correction to Enthalpy 0.234805 Eh
Thermal correction to Gibbs Free Energy 0.175342 Eh
Sum of electronic and zero-point Energies -614.126168 Eh
Sum of electronic and thermal Energies -614.112123 Eh
Sum of electronic and thermal Enthalpies -614.111179 Eh
Sum of electronic and thermal Free Energies -614.170642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9770 -0.7284 1.4807 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0377 -90.7030 -72.9647 2.2676 -4.6956 0.4922

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