GENERAL INFO

Title: 000073847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43138
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: -616.757658941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 3.5408 -2.3832 4.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9605 -87.7677 -81.3794 -0.9141 -2.3467 3.7498

JOB |

Energies

Energy Value Units
SCF Done: -616.757637171 Eh
Zero-point correction 0.262668 Eh
Thermal correction to Energy 0.279016 Eh
Thermal correction to Enthalpy 0.279960 Eh
Thermal correction to Gibbs Free Energy 0.216102 Eh
Sum of electronic and zero-point Energies -616.494970 Eh
Sum of electronic and thermal Energies -616.478621 Eh
Sum of electronic and thermal Enthalpies -616.477677 Eh
Sum of electronic and thermal Free Energies -616.541535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 3.5223 -2.3873 4.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2931 -88.2265 -81.2484 -2.5319 -2.1945 4.1740

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