GENERAL INFO

Title: 000092253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -886.254291978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 1.1682 -3.8595 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3227 -119.6733 -135.2102 -0.4194 -0.0588 -4.5550

JOB |

Energies

Energy Value Units
SCF Done: -886.254340377 Eh
Zero-point correction 0.426201 Eh
Thermal correction to Energy 0.448671 Eh
Thermal correction to Enthalpy 0.449615 Eh
Thermal correction to Gibbs Free Energy 0.372354 Eh
Sum of electronic and zero-point Energies -885.828139 Eh
Sum of electronic and thermal Energies -885.805670 Eh
Sum of electronic and thermal Enthalpies -885.804725 Eh
Sum of electronic and thermal Free Energies -885.881986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -1.0767 -3.8838 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3385 -119.9044 -134.7933 -0.2229 0.7255 4.9592

Report data Creative Commons License
This HTML file Creative Commons License