GENERAL INFO

Title: 000106945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86268
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: -616.752740370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8337 1.2660 0.0689 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4174 -90.4158 -76.9033 -7.2905 0.6562 1.8913

JOB |

Energies

Energy Value Units
SCF Done: -616.752691431 Eh
Zero-point correction 0.263130 Eh
Thermal correction to Energy 0.279720 Eh
Thermal correction to Enthalpy 0.280664 Eh
Thermal correction to Gibbs Free Energy 0.215555 Eh
Sum of electronic and zero-point Energies -616.489561 Eh
Sum of electronic and thermal Energies -616.472971 Eh
Sum of electronic and thermal Enthalpies -616.472027 Eh
Sum of electronic and thermal Free Energies -616.537137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8167 1.2709 -0.1424 1.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2104 -89.6170 -77.8767 -6.7309 1.6230 4.0045

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