GENERAL INFO

Title: 000031915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 3
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: -982.891254825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 0.3862 -0.3406 0.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4969 -145.1028 -143.2091 -1.2634 -1.6377 0.9469

JOB |

Energies

Energy Value Units
SCF Done: -982.891192516 Eh
Zero-point correction 0.506230 Eh
Thermal correction to Energy 0.528540 Eh
Thermal correction to Enthalpy 0.529484 Eh
Thermal correction to Gibbs Free Energy 0.452471 Eh
Sum of electronic and zero-point Energies -982.384962 Eh
Sum of electronic and thermal Energies -982.362653 Eh
Sum of electronic and thermal Enthalpies -982.361709 Eh
Sum of electronic and thermal Free Energies -982.438721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6386 -0.4120 -0.3105 0.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7429 -143.6362 -144.6501 -1.2833 1.6048 -1.2403

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