GENERAL INFO

Title: 000285101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.708216350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8773 0.0708 2.9184 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7941 -78.6679 -82.1659 0.1083 -3.6950 0.8120

JOB |

Energies

Energy Value Units
SCF Done: -616.708168866 Eh
Zero-point correction 0.262239 Eh
Thermal correction to Energy 0.277993 Eh
Thermal correction to Enthalpy 0.278938 Eh
Thermal correction to Gibbs Free Energy 0.217455 Eh
Sum of electronic and zero-point Energies -616.445930 Eh
Sum of electronic and thermal Energies -616.430176 Eh
Sum of electronic and thermal Enthalpies -616.429231 Eh
Sum of electronic and thermal Free Energies -616.490713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6687 -1.0027 -2.7997 3.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5522 -78.7680 -82.6897 -0.4941 3.1942 -1.1602

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