GENERAL INFO

Title: 000215228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3
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: -824.734192149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6347 0.3983 -0.8241 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7496 -108.9324 -120.4210 1.3153 -1.4440 -4.8326

JOB |

Energies

Energy Value Units
SCF Done: -824.734211480 Eh
Zero-point correction 0.371850 Eh
Thermal correction to Energy 0.389422 Eh
Thermal correction to Enthalpy 0.390367 Eh
Thermal correction to Gibbs Free Energy 0.326678 Eh
Sum of electronic and zero-point Energies -824.362361 Eh
Sum of electronic and thermal Energies -824.344789 Eh
Sum of electronic and thermal Enthalpies -824.343845 Eh
Sum of electronic and thermal Free Energies -824.407534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6156 -0.4390 -0.8399 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2324 -108.8629 -120.6107 1.7296 1.6861 4.6042

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