GENERAL INFO

Title: 000162836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.729263562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 2.2136 -1.9897 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9182 -116.5292 -125.0415 -5.7856 6.0747 7.8119

JOB |

Energies

Energy Value Units
SCF Done: -902.729262402 Eh
Zero-point correction 0.359755 Eh
Thermal correction to Energy 0.381178 Eh
Thermal correction to Enthalpy 0.382122 Eh
Thermal correction to Gibbs Free Energy 0.307902 Eh
Sum of electronic and zero-point Energies -902.369508 Eh
Sum of electronic and thermal Energies -902.348084 Eh
Sum of electronic and thermal Enthalpies -902.347140 Eh
Sum of electronic and thermal Free Energies -902.421361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -2.1990 -2.0116 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1564 -115.5973 -125.0647 -6.2306 -6.6983 -7.2957

Report data Creative Commons License
This HTML file Creative Commons License