GENERAL INFO

Title: 000046024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.229965569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6406 -2.4820 -0.1990 8.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2368 -102.5223 -113.5987 -4.4607 2.8162 -3.0186

JOB |

Energies

Energy Value Units
SCF Done: -883.230036769 Eh
Zero-point correction 0.385642 Eh
Thermal correction to Energy 0.408158 Eh
Thermal correction to Enthalpy 0.409103 Eh
Thermal correction to Gibbs Free Energy 0.333785 Eh
Sum of electronic and zero-point Energies -882.844395 Eh
Sum of electronic and thermal Energies -882.821878 Eh
Sum of electronic and thermal Enthalpies -882.820934 Eh
Sum of electronic and thermal Free Energies -882.896252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7126 -2.3196 -0.1628 8.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4784 -100.5351 -114.2753 -9.3318 -0.1966 -1.4125

Report data Creative Commons License
This HTML file Creative Commons License