GENERAL INFO

Title: 000216151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.707458314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5192 -0.5171 -3.3800 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1571 -82.0544 -92.2734 0.4791 4.3302 3.9727

JOB |

Energies

Energy Value Units
SCF Done: -634.707446614 Eh
Zero-point correction 0.268436 Eh
Thermal correction to Energy 0.283984 Eh
Thermal correction to Enthalpy 0.284928 Eh
Thermal correction to Gibbs Free Energy 0.224101 Eh
Sum of electronic and zero-point Energies -634.439011 Eh
Sum of electronic and thermal Energies -634.423463 Eh
Sum of electronic and thermal Enthalpies -634.422519 Eh
Sum of electronic and thermal Free Energies -634.483345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 1.2659 3.1969 3.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6673 -80.9036 -91.7231 -0.8037 -4.7963 1.4471

Report data Creative Commons License
This HTML file Creative Commons License