GENERAL INFO

Title: 000045256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.100405131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4575 1.4268 -0.3586 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4131 -124.9816 -130.7351 14.9373 -0.6988 -2.0342

JOB |

Energies

Energy Value Units
SCF Done: -906.100440860 Eh
Zero-point correction 0.415720 Eh
Thermal correction to Energy 0.437159 Eh
Thermal correction to Enthalpy 0.438104 Eh
Thermal correction to Gibbs Free Energy 0.361856 Eh
Sum of electronic and zero-point Energies -905.684721 Eh
Sum of electronic and thermal Energies -905.663281 Eh
Sum of electronic and thermal Enthalpies -905.662337 Eh
Sum of electronic and thermal Free Energies -905.738585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4358 1.4557 -0.3292 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4630 -125.6376 -130.6602 15.1082 -1.0564 -2.4225

Report data Creative Commons License
This HTML file Creative Commons License