GENERAL INFO

Title: 000148065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1192.01820729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3142 -1.8380 -1.4973 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5025 -156.7113 -176.0462 -2.2772 2.8100 -2.5403

JOB |

Energies

Energy Value Units
SCF Done: -1192.01811895 Eh
Zero-point correction 0.504772 Eh
Thermal correction to Energy 0.534100 Eh
Thermal correction to Enthalpy 0.535044 Eh
Thermal correction to Gibbs Free Energy 0.440475 Eh
Sum of electronic and zero-point Energies -1191.513346 Eh
Sum of electronic and thermal Energies -1191.484019 Eh
Sum of electronic and thermal Enthalpies -1191.483075 Eh
Sum of electronic and thermal Free Energies -1191.577644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6201 -1.9182 -1.2859 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9352 -157.1990 -175.6219 -4.6598 -0.4851 -4.3385

Report data Creative Commons License
This HTML file Creative Commons License