GENERAL INFO

Title: 000297317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO
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: -795.330741666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 -2.2006 -1.5128 4.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3339 -120.0584 -119.3826 13.1583 6.3061 -1.5268

JOB |

Energies

Energy Value Units
SCF Done: -795.330541469 Eh
Zero-point correction 0.452345 Eh
Thermal correction to Energy 0.473008 Eh
Thermal correction to Enthalpy 0.473953 Eh
Thermal correction to Gibbs Free Energy 0.399431 Eh
Sum of electronic and zero-point Energies -794.878197 Eh
Sum of electronic and thermal Energies -794.857533 Eh
Sum of electronic and thermal Enthalpies -794.856589 Eh
Sum of electronic and thermal Free Energies -794.931111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0216 2.4349 -1.1360 4.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0405 -121.0375 -118.7374 14.2323 -3.9635 1.1371

Report data Creative Commons License
This HTML file Creative Commons License