GENERAL INFO

Title: 000019143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.719364078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 1.3775 -1.2040 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6025 -115.3917 -119.9781 8.0081 -2.8565 -3.0706

JOB |

Energies

Energy Value Units
SCF Done: -829.719316840 Eh
Zero-point correction 0.389110 Eh
Thermal correction to Energy 0.408051 Eh
Thermal correction to Enthalpy 0.408995 Eh
Thermal correction to Gibbs Free Energy 0.342962 Eh
Sum of electronic and zero-point Energies -829.330207 Eh
Sum of electronic and thermal Energies -829.311266 Eh
Sum of electronic and thermal Enthalpies -829.310322 Eh
Sum of electronic and thermal Free Energies -829.376355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 -1.4205 1.1492 1.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7850 -114.9505 -120.1533 -8.1455 2.5948 -2.9933

Report data Creative Commons License
This HTML file Creative Commons License