GENERAL INFO

Title: 000040323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -615.394663186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6151 -1.5450 0.0225 1.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0633 -87.0595 -73.0816 0.5839 -14.5665 2.6184

JOB |

Energies

Energy Value Units
SCF Done: -615.394644301 Eh
Zero-point correction 0.241694 Eh
Thermal correction to Energy 0.256044 Eh
Thermal correction to Enthalpy 0.256988 Eh
Thermal correction to Gibbs Free Energy 0.197247 Eh
Sum of electronic and zero-point Energies -615.152951 Eh
Sum of electronic and thermal Energies -615.138601 Eh
Sum of electronic and thermal Enthalpies -615.137657 Eh
Sum of electronic and thermal Free Energies -615.197397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 -1.5490 0.0703 1.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4768 -86.9183 -73.9172 -0.3455 -15.3844 3.0049

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