GENERAL INFO

Title: 000125421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1
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: -597.567605573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9267 -0.0056 0.7627 1.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6939 -80.9138 -96.5475 -0.4545 2.9390 3.2864

JOB |

Energies

Energy Value Units
SCF Done: -597.567583315 Eh
Zero-point correction 0.270951 Eh
Thermal correction to Energy 0.284942 Eh
Thermal correction to Enthalpy 0.285886 Eh
Thermal correction to Gibbs Free Energy 0.229004 Eh
Sum of electronic and zero-point Energies -597.296632 Eh
Sum of electronic and thermal Energies -597.282641 Eh
Sum of electronic and thermal Enthalpies -597.281697 Eh
Sum of electronic and thermal Free Energies -597.338579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9342 0.1299 0.7418 1.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9710 -80.2604 -97.3200 0.0698 2.5569 0.5505

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