GENERAL INFO

Title: 000159842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96424
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: -822.333078374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3259 -4.6200 2.0469 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2746 -121.1026 -122.6930 -17.0448 5.4840 1.8750

JOB |

Energies

Energy Value Units
SCF Done: -822.333078272 Eh
Zero-point correction 0.324433 Eh
Thermal correction to Energy 0.341329 Eh
Thermal correction to Enthalpy 0.342274 Eh
Thermal correction to Gibbs Free Energy 0.280279 Eh
Sum of electronic and zero-point Energies -822.008645 Eh
Sum of electronic and thermal Energies -821.991749 Eh
Sum of electronic and thermal Enthalpies -821.990805 Eh
Sum of electronic and thermal Free Energies -822.052800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2075 4.7139 2.0212 6.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9618 -122.8497 -122.7456 -16.6725 -5.2173 -2.3006

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