GENERAL INFO

Title: 000260373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.621779925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2039 -2.0475 0.3411 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3166 -108.5954 -114.0068 4.2824 -4.3609 1.6639

JOB |

Energies

Energy Value Units
SCF Done: -753.621756916 Eh
Zero-point correction 0.373426 Eh
Thermal correction to Energy 0.393031 Eh
Thermal correction to Enthalpy 0.393975 Eh
Thermal correction to Gibbs Free Energy 0.323372 Eh
Sum of electronic and zero-point Energies -753.248331 Eh
Sum of electronic and thermal Energies -753.228726 Eh
Sum of electronic and thermal Enthalpies -753.227782 Eh
Sum of electronic and thermal Free Energies -753.298385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2320 1.9885 0.4773 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4641 -108.4690 -113.9272 4.1504 5.2480 -1.2217

Report data Creative Commons License
This HTML file Creative Commons License