GENERAL INFO

Title: 000108431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.836992981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 1.1278 1.1394 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0893 -78.8163 -83.0420 8.8079 4.9652 -0.4233

JOB |

Energies

Energy Value Units
SCF Done: -580.836996373 Eh
Zero-point correction 0.287220 Eh
Thermal correction to Energy 0.303684 Eh
Thermal correction to Enthalpy 0.304628 Eh
Thermal correction to Gibbs Free Energy 0.241088 Eh
Sum of electronic and zero-point Energies -580.549776 Eh
Sum of electronic and thermal Energies -580.533313 Eh
Sum of electronic and thermal Enthalpies -580.532368 Eh
Sum of electronic and thermal Free Energies -580.595908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5950 1.1219 1.1471 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5263 -78.7908 -83.1641 8.9694 5.1626 -0.5086

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