GENERAL INFO

Title: 000185910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.338202262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6649 -3.6564 -0.0462 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4985 -134.0368 -123.1970 -9.2003 8.6763 4.5112

JOB |

Energies

Energy Value Units
SCF Done: -923.338158414 Eh
Zero-point correction 0.431850 Eh
Thermal correction to Energy 0.451010 Eh
Thermal correction to Enthalpy 0.451955 Eh
Thermal correction to Gibbs Free Energy 0.384012 Eh
Sum of electronic and zero-point Energies -922.906308 Eh
Sum of electronic and thermal Energies -922.887148 Eh
Sum of electronic and thermal Enthalpies -922.886204 Eh
Sum of electronic and thermal Free Energies -922.954146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8226 3.5247 0.8456 3.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0252 -131.7420 -127.0106 -6.2454 -10.1623 -7.3037

Report data Creative Commons License
This HTML file Creative Commons License