GENERAL INFO

Title: 000089624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -822.288591157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 0.8679 -1.9865 3.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3876 -118.0681 -105.7559 -2.3910 0.4012 -0.5292

JOB |

Energies

Energy Value Units
SCF Done: -822.288596976 Eh
Zero-point correction 0.322356 Eh
Thermal correction to Energy 0.339143 Eh
Thermal correction to Enthalpy 0.340087 Eh
Thermal correction to Gibbs Free Energy 0.276773 Eh
Sum of electronic and zero-point Energies -821.966241 Eh
Sum of electronic and thermal Energies -821.949454 Eh
Sum of electronic and thermal Enthalpies -821.948510 Eh
Sum of electronic and thermal Free Energies -822.011824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8278 0.0159 -2.0548 3.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1095 -117.9701 -105.7225 2.1763 -0.5491 1.2546

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