GENERAL INFO

Title: 000262130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.438975567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 0.3505 -0.5043 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6928 -104.9825 -111.1084 -3.1864 2.1342 -0.5604

JOB |

Energies

Energy Value Units
SCF Done: -752.439006325 Eh
Zero-point correction 0.356554 Eh
Thermal correction to Energy 0.373607 Eh
Thermal correction to Enthalpy 0.374551 Eh
Thermal correction to Gibbs Free Energy 0.310495 Eh
Sum of electronic and zero-point Energies -752.082452 Eh
Sum of electronic and thermal Energies -752.065400 Eh
Sum of electronic and thermal Enthalpies -752.064455 Eh
Sum of electronic and thermal Free Energies -752.128511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 -0.3233 0.5234 1.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5108 -105.1287 -111.0299 2.9455 -2.4565 -0.6177

Report data Creative Commons License
This HTML file Creative Commons License