GENERAL INFO

Title: 000293683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -560.977321442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9869 0.1237 0.0715 0.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6095 -86.1348 -80.5129 -2.5022 0.0202 -1.3442

JOB |

Energies

Energy Value Units
SCF Done: -560.977203049 Eh
Zero-point correction 0.300264 Eh
Thermal correction to Energy 0.315418 Eh
Thermal correction to Enthalpy 0.316362 Eh
Thermal correction to Gibbs Free Energy 0.256484 Eh
Sum of electronic and zero-point Energies -560.676939 Eh
Sum of electronic and thermal Energies -560.661785 Eh
Sum of electronic and thermal Enthalpies -560.660841 Eh
Sum of electronic and thermal Free Energies -560.720719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9909 0.1136 -0.0098 0.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5655 -86.3153 -80.2486 2.7731 0.0361 0.2478

Report data Creative Commons License
This HTML file Creative Commons License