GENERAL INFO

Title: 000116260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.998915148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3095 0.0004 0.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0916 -112.9892 -106.6631 0.0403 -29.9625 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -961.998909051 Eh
Zero-point correction 0.462594 Eh
Thermal correction to Energy 0.483726 Eh
Thermal correction to Enthalpy 0.484671 Eh
Thermal correction to Gibbs Free Energy 0.412594 Eh
Sum of electronic and zero-point Energies -961.536315 Eh
Sum of electronic and thermal Energies -961.515183 Eh
Sum of electronic and thermal Enthalpies -961.514238 Eh
Sum of electronic and thermal Free Energies -961.586315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.0628 0.0004 1.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
25.3666 -112.8818 -106.9383 -0.0009 29.3503 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License