GENERAL INFO

Title: 000251197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.771521990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 1.3004 -1.0993 2.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1828 -83.0688 -80.5319 1.2024 1.7595 -2.9233

JOB |

Energies

Energy Value Units
SCF Done: -580.771450339 Eh
Zero-point correction 0.283905 Eh
Thermal correction to Energy 0.300600 Eh
Thermal correction to Enthalpy 0.301544 Eh
Thermal correction to Gibbs Free Energy 0.240363 Eh
Sum of electronic and zero-point Energies -580.487545 Eh
Sum of electronic and thermal Energies -580.470850 Eh
Sum of electronic and thermal Enthalpies -580.469906 Eh
Sum of electronic and thermal Free Energies -580.531088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8259 -1.1669 1.2089 2.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2179 -83.6699 -79.9348 -1.3045 -1.4305 -2.6102

Report data Creative Commons License
This HTML file Creative Commons License