GENERAL INFO

Title: 000065701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.015147430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 -1.6336 -0.8661 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0393 -129.3731 -135.5962 5.9533 4.4618 1.6905

JOB |

Energies

Energy Value Units
SCF Done: -902.015065745 Eh
Zero-point correction 0.402920 Eh
Thermal correction to Energy 0.422131 Eh
Thermal correction to Enthalpy 0.423075 Eh
Thermal correction to Gibbs Free Energy 0.352423 Eh
Sum of electronic and zero-point Energies -901.612146 Eh
Sum of electronic and thermal Energies -901.592935 Eh
Sum of electronic and thermal Enthalpies -901.591991 Eh
Sum of electronic and thermal Free Energies -901.662642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 -1.4710 1.1435 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3128 -130.9285 -134.2904 -4.7188 6.3379 -2.5824

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