GENERAL INFO

Title: 000158948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96753
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: -617.934324291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 0.6901 -0.3481 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3765 -81.8931 -86.4974 2.7955 10.5287 -4.4160

JOB |

Energies

Energy Value Units
SCF Done: -617.934301852 Eh
Zero-point correction 0.284942 Eh
Thermal correction to Energy 0.301393 Eh
Thermal correction to Enthalpy 0.302337 Eh
Thermal correction to Gibbs Free Energy 0.243198 Eh
Sum of electronic and zero-point Energies -617.649360 Eh
Sum of electronic and thermal Energies -617.632909 Eh
Sum of electronic and thermal Enthalpies -617.631965 Eh
Sum of electronic and thermal Free Energies -617.691104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7355 -0.7686 0.2879 1.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5190 -82.2243 -88.0062 -1.5777 -9.1320 -5.4559

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