GENERAL INFO

Title: 000158405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97089
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: -822.396291574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8304 0.1763 0.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0656 -106.8002 -126.2058 0.0006 0.0025 -3.7035

JOB |

Energies

Energy Value Units
SCF Done: -822.396282079 Eh
Zero-point correction 0.322213 Eh
Thermal correction to Energy 0.340988 Eh
Thermal correction to Enthalpy 0.341933 Eh
Thermal correction to Gibbs Free Energy 0.276595 Eh
Sum of electronic and zero-point Energies -822.074069 Eh
Sum of electronic and thermal Energies -822.055294 Eh
Sum of electronic and thermal Enthalpies -822.054350 Eh
Sum of electronic and thermal Free Energies -822.119687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8399 -0.1250 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0652 -106.5072 -126.5757 -0.0001 0.0006 2.5163

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