GENERAL INFO

Title: 000286126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.143344744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 3.8716 -0.3431 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6765 -94.1540 -89.7362 -13.2144 3.5958 -1.3967

JOB |

Energies

Energy Value Units
SCF Done: -637.143223905 Eh
Zero-point correction 0.319244 Eh
Thermal correction to Energy 0.332707 Eh
Thermal correction to Enthalpy 0.333651 Eh
Thermal correction to Gibbs Free Energy 0.280052 Eh
Sum of electronic and zero-point Energies -636.823980 Eh
Sum of electronic and thermal Energies -636.810517 Eh
Sum of electronic and thermal Enthalpies -636.809573 Eh
Sum of electronic and thermal Free Energies -636.863172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 -3.8616 0.4547 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4202 -96.1795 -89.9638 12.6160 -3.9978 -0.3753

Report data Creative Commons License
This HTML file Creative Commons License