GENERAL INFO

Title: 000256493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO2
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: -791.919563695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2016 -4.1388 1.1790 5.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0188 -126.5968 -114.2351 -9.3162 -3.4060 6.0917

JOB |

Energies

Energy Value Units
SCF Done: -791.919575158 Eh
Zero-point correction 0.392295 Eh
Thermal correction to Energy 0.415236 Eh
Thermal correction to Enthalpy 0.416180 Eh
Thermal correction to Gibbs Free Energy 0.338315 Eh
Sum of electronic and zero-point Energies -791.527280 Eh
Sum of electronic and thermal Energies -791.504340 Eh
Sum of electronic and thermal Enthalpies -791.503395 Eh
Sum of electronic and thermal Free Energies -791.581260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1011 3.9789 -1.8244 5.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1604 -125.9203 -116.2642 9.7220 2.2448 8.3609

Report data Creative Commons License
This HTML file Creative Commons License