GENERAL INFO

Title: 000221346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.434270383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 -0.8736 -0.4671 1.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5879 -96.5291 -102.9412 -0.7576 1.7634 0.5033

JOB |

Energies

Energy Value Units
SCF Done: -640.434234473 Eh
Zero-point correction 0.363653 Eh
Thermal correction to Energy 0.381810 Eh
Thermal correction to Enthalpy 0.382755 Eh
Thermal correction to Gibbs Free Energy 0.317525 Eh
Sum of electronic and zero-point Energies -640.070582 Eh
Sum of electronic and thermal Energies -640.052424 Eh
Sum of electronic and thermal Enthalpies -640.051480 Eh
Sum of electronic and thermal Free Energies -640.116709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4810 0.8558 -0.5211 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5940 -96.6044 -103.1309 -0.5792 -1.5292 -0.7054

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