GENERAL INFO

Title: 000176836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.438191010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2774 -0.7563 -2.2129 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0737 -105.0425 -107.4381 -9.4342 6.5138 -1.6759

JOB |

Energies

Energy Value Units
SCF Done: -825.438135450 Eh
Zero-point correction 0.324566 Eh
Thermal correction to Energy 0.344931 Eh
Thermal correction to Enthalpy 0.345876 Eh
Thermal correction to Gibbs Free Energy 0.272977 Eh
Sum of electronic and zero-point Energies -825.113569 Eh
Sum of electronic and thermal Energies -825.093204 Eh
Sum of electronic and thermal Enthalpies -825.092260 Eh
Sum of electronic and thermal Free Energies -825.165158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2909 1.5406 1.7185 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2628 -107.2615 -107.9213 10.0035 -8.6191 -0.7175

Report data Creative Commons License
This HTML file Creative Commons License