GENERAL INFO

Title: 000074732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.731610188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4768 -4.3539 0.0713 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0761 -88.1253 -77.0031 -13.8320 0.2367 0.2234

JOB |

Energies

Energy Value Units
SCF Done: -616.731611612 Eh
Zero-point correction 0.263405 Eh
Thermal correction to Energy 0.279877 Eh
Thermal correction to Enthalpy 0.280821 Eh
Thermal correction to Gibbs Free Energy 0.215353 Eh
Sum of electronic and zero-point Energies -616.468207 Eh
Sum of electronic and thermal Energies -616.451734 Eh
Sum of electronic and thermal Enthalpies -616.450790 Eh
Sum of electronic and thermal Free Energies -616.516259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4606 -4.3600 -0.0049 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1037 -88.4053 -76.9987 -14.0233 -0.0168 -0.0028

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