GENERAL INFO

Title: 000181468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -598.782293423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 0.3386 -0.7070 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2333 -88.3335 -91.2153 -1.3154 2.2522 4.9795

JOB |

Energies

Energy Value Units
SCF Done: -598.782250954 Eh
Zero-point correction 0.293179 Eh
Thermal correction to Energy 0.307812 Eh
Thermal correction to Enthalpy 0.308756 Eh
Thermal correction to Gibbs Free Energy 0.252045 Eh
Sum of electronic and zero-point Energies -598.489072 Eh
Sum of electronic and thermal Energies -598.474439 Eh
Sum of electronic and thermal Enthalpies -598.473495 Eh
Sum of electronic and thermal Free Energies -598.530206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6568 0.1604 -0.7656 1.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4453 -86.0266 -93.5404 -0.7064 2.3905 3.5634

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