GENERAL INFO

Title: 000239567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.026820502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5705 0.6958 -1.4502 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3005 -83.2464 -83.0192 -0.4592 0.0061 -2.4711

JOB |

Energies

Energy Value Units
SCF Done: -582.026819189 Eh
Zero-point correction 0.313011 Eh
Thermal correction to Energy 0.328422 Eh
Thermal correction to Enthalpy 0.329366 Eh
Thermal correction to Gibbs Free Energy 0.270418 Eh
Sum of electronic and zero-point Energies -581.713808 Eh
Sum of electronic and thermal Energies -581.698397 Eh
Sum of electronic and thermal Enthalpies -581.697453 Eh
Sum of electronic and thermal Free Energies -581.756402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 -0.8432 1.3772 2.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2947 -82.6849 -83.5123 0.4259 0.0829 -2.4841

Report data Creative Commons License
This HTML file Creative Commons License