GENERAL INFO

Title: 000025646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 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: -927.093364628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -10.8869 1.1164 10.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6773 -64.0118 -116.9298 0.3016 -0.2763 0.2234

JOB |

Energies

Energy Value Units
SCF Done: -927.093349496 Eh
Zero-point correction 0.489837 Eh
Thermal correction to Energy 0.513704 Eh
Thermal correction to Enthalpy 0.514648 Eh
Thermal correction to Gibbs Free Energy 0.434376 Eh
Sum of electronic and zero-point Energies -926.603513 Eh
Sum of electronic and thermal Energies -926.579646 Eh
Sum of electronic and thermal Enthalpies -926.578702 Eh
Sum of electronic and thermal Free Energies -926.658974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -9.5902 0.7125 9.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6733 -66.8635 -116.9244 0.0626 0.1114 1.6576

Report data Creative Commons License
This HTML file Creative Commons License