GENERAL INFO

Title: 000115056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93966
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: -616.726563843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0919 -2.0235 3.0021 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6248 -72.5596 -79.6116 -1.7523 -0.2821 4.2061

JOB |

Energies

Energy Value Units
SCF Done: -616.726555816 Eh
Zero-point correction 0.266271 Eh
Thermal correction to Energy 0.280125 Eh
Thermal correction to Enthalpy 0.281069 Eh
Thermal correction to Gibbs Free Energy 0.228071 Eh
Sum of electronic and zero-point Energies -616.460284 Eh
Sum of electronic and thermal Energies -616.446431 Eh
Sum of electronic and thermal Enthalpies -616.445487 Eh
Sum of electronic and thermal Free Energies -616.498484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1679 -2.1789 -2.8878 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7317 -72.9662 -79.1613 1.3968 -0.2461 -4.6630

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