GENERAL INFO

Title: 000148020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -710.518860257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -1.4959 0.2070 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9853 -100.0030 -104.3168 -3.1278 -0.5121 -5.0693

JOB |

Energies

Energy Value Units
SCF Done: -710.518828532 Eh
Zero-point correction 0.346517 Eh
Thermal correction to Energy 0.365560 Eh
Thermal correction to Enthalpy 0.366504 Eh
Thermal correction to Gibbs Free Energy 0.295020 Eh
Sum of electronic and zero-point Energies -710.172312 Eh
Sum of electronic and thermal Energies -710.153268 Eh
Sum of electronic and thermal Enthalpies -710.152324 Eh
Sum of electronic and thermal Free Energies -710.223809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0102 -0.2265 -0.3970 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -101.5959 -104.2209 0.2378 1.9627 4.7904

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