GENERAL INFO

Title: 000081723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.914851247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1171 -1.7476 -0.2069 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0106 -78.3596 -82.9763 2.6122 5.0745 0.5576

JOB |

Energies

Energy Value Units
SCF Done: -617.914806872 Eh
Zero-point correction 0.287148 Eh
Thermal correction to Energy 0.302641 Eh
Thermal correction to Enthalpy 0.303585 Eh
Thermal correction to Gibbs Free Energy 0.246165 Eh
Sum of electronic and zero-point Energies -617.627659 Eh
Sum of electronic and thermal Energies -617.612166 Eh
Sum of electronic and thermal Enthalpies -617.611222 Eh
Sum of electronic and thermal Free Energies -617.668642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1390 1.6840 0.4605 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0586 -78.5423 -82.6999 -1.8815 -5.4236 1.2613

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