GENERAL INFO

Title: 000111554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.065055598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 4.2729 2.7653 5.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9340 -81.7156 -112.4995 -4.4345 6.1057 0.8472

JOB |

Energies

Energy Value Units
SCF Done: -808.065058298 Eh
Zero-point correction 0.383210 Eh
Thermal correction to Energy 0.403737 Eh
Thermal correction to Enthalpy 0.404681 Eh
Thermal correction to Gibbs Free Energy 0.333320 Eh
Sum of electronic and zero-point Energies -807.681848 Eh
Sum of electronic and thermal Energies -807.661322 Eh
Sum of electronic and thermal Enthalpies -807.660378 Eh
Sum of electronic and thermal Free Energies -807.731738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 3.3098 -2.5810 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0199 -81.9452 -112.8399 6.0484 6.0118 -0.2151

Report data Creative Commons License
This HTML file Creative Commons License