GENERAL INFO

Title: 000023315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.283839327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9858 -5.1295 0.8644 5.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
21.9434 -55.1125 -97.4150 -1.1370 -5.3822 -0.6168

JOB |

Energies

Energy Value Units
SCF Done: -749.283885311 Eh
Zero-point correction 0.382600 Eh
Thermal correction to Energy 0.401417 Eh
Thermal correction to Enthalpy 0.402361 Eh
Thermal correction to Gibbs Free Energy 0.336504 Eh
Sum of electronic and zero-point Energies -748.901285 Eh
Sum of electronic and thermal Energies -748.882469 Eh
Sum of electronic and thermal Enthalpies -748.881524 Eh
Sum of electronic and thermal Free Energies -748.947381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1300 -3.6931 0.5000 3.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
22.0559 -56.3907 -97.5891 -3.4253 -0.0114 1.9341

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