GENERAL INFO

Title: 000245748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.224771098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 -1.0335 1.2082 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7512 -119.0686 -113.2253 -5.5849 5.6765 4.8418

JOB |

Energies

Energy Value Units
SCF Done: -757.224509233 Eh
Zero-point correction 0.444229 Eh
Thermal correction to Energy 0.464545 Eh
Thermal correction to Enthalpy 0.465490 Eh
Thermal correction to Gibbs Free Energy 0.394752 Eh
Sum of electronic and zero-point Energies -756.780280 Eh
Sum of electronic and thermal Energies -756.759964 Eh
Sum of electronic and thermal Enthalpies -756.759020 Eh
Sum of electronic and thermal Free Energies -756.829757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6656 1.1299 -1.1889 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1566 -119.8060 -112.8791 5.6954 -5.2616 4.6578

Report data Creative Commons License
This HTML file Creative Commons License