GENERAL INFO

Title: 000076791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48526
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: -597.631552368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 2.0056 -0.7452 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1142 -85.5795 -93.7458 -1.4400 -0.7065 -2.1357

JOB |

Energies

Energy Value Units
SCF Done: -597.631561964 Eh
Zero-point correction 0.271867 Eh
Thermal correction to Energy 0.286024 Eh
Thermal correction to Enthalpy 0.286969 Eh
Thermal correction to Gibbs Free Energy 0.230755 Eh
Sum of electronic and zero-point Energies -597.359695 Eh
Sum of electronic and thermal Energies -597.345538 Eh
Sum of electronic and thermal Enthalpies -597.344593 Eh
Sum of electronic and thermal Free Energies -597.400807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4089 2.0059 -0.7646 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3171 -85.6630 -93.7131 -1.1386 -0.8242 -2.1842

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