GENERAL INFO

Title: 000208471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.074586401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7235 -2.5279 -1.0255 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1076 -131.6193 -113.6731 -3.6510 -3.6406 -2.4659

JOB |

Energies

Energy Value Units
SCF Done: -884.074517788 Eh
Zero-point correction 0.393809 Eh
Thermal correction to Energy 0.416247 Eh
Thermal correction to Enthalpy 0.417191 Eh
Thermal correction to Gibbs Free Energy 0.338830 Eh
Sum of electronic and zero-point Energies -883.680708 Eh
Sum of electronic and thermal Energies -883.658271 Eh
Sum of electronic and thermal Enthalpies -883.657327 Eh
Sum of electronic and thermal Free Energies -883.735688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 1.3408 -2.2688 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9228 -116.4402 -128.8791 6.0019 -4.5203 2.2670

Report data Creative Commons License
This HTML file Creative Commons License