GENERAL INFO

Title: 000056340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36560
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: -822.353059469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2141 1.2435 -1.4601 3.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9481 -103.8375 -118.5186 -3.1543 6.0138 0.7085

JOB |

Energies

Energy Value Units
SCF Done: -822.353043694 Eh
Zero-point correction 0.323774 Eh
Thermal correction to Energy 0.341753 Eh
Thermal correction to Enthalpy 0.342697 Eh
Thermal correction to Gibbs Free Energy 0.276014 Eh
Sum of electronic and zero-point Energies -822.029270 Eh
Sum of electronic and thermal Energies -822.011291 Eh
Sum of electronic and thermal Enthalpies -822.010347 Eh
Sum of electronic and thermal Free Energies -822.077030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9249 -1.8816 -1.3842 3.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3988 -104.0045 -118.5267 2.6946 -5.8457 -0.2751

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