GENERAL INFO

Title: 000118345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.768138728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 1.4719 -0.3181 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8137 -54.8863 -83.5372 0.1534 3.7306 -0.8684

JOB |

Energies

Energy Value Units
SCF Done: -558.768086308 Eh
Zero-point correction 0.257853 Eh
Thermal correction to Energy 0.270740 Eh
Thermal correction to Enthalpy 0.271684 Eh
Thermal correction to Gibbs Free Energy 0.218671 Eh
Sum of electronic and zero-point Energies -558.510233 Eh
Sum of electronic and thermal Energies -558.497346 Eh
Sum of electronic and thermal Enthalpies -558.496402 Eh
Sum of electronic and thermal Free Energies -558.549415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 -1.2881 -0.3862 1.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7845 -54.9433 -83.5799 -0.4243 -3.5053 0.4861

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