GENERAL INFO

Title: 000106297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -655.996432880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 0.7689 0.1808 0.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0168 -87.1235 -91.9021 -0.1699 -0.8354 1.6671

JOB |

Energies

Energy Value Units
SCF Done: -655.996446740 Eh
Zero-point correction 0.298284 Eh
Thermal correction to Energy 0.312768 Eh
Thermal correction to Enthalpy 0.313712 Eh
Thermal correction to Gibbs Free Energy 0.257248 Eh
Sum of electronic and zero-point Energies -655.698162 Eh
Sum of electronic and thermal Energies -655.683679 Eh
Sum of electronic and thermal Enthalpies -655.682734 Eh
Sum of electronic and thermal Free Energies -655.739198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 0.7708 0.1759 0.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0280 -87.1420 -91.9220 -0.4201 -0.8228 1.6441

Report data Creative Commons License
This HTML file Creative Commons License