GENERAL INFO

Title: 000202041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -673.725919608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4131 -0.4656 0.6859 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4100 -94.4512 -106.0235 0.7342 -1.5697 11.2266

JOB |

Energies

Energy Value Units
SCF Done: -673.725914848 Eh
Zero-point correction 0.286395 Eh
Thermal correction to Energy 0.300682 Eh
Thermal correction to Enthalpy 0.301626 Eh
Thermal correction to Gibbs Free Energy 0.245442 Eh
Sum of electronic and zero-point Energies -673.439520 Eh
Sum of electronic and thermal Energies -673.425233 Eh
Sum of electronic and thermal Enthalpies -673.424289 Eh
Sum of electronic and thermal Free Energies -673.480473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4089 -0.4342 -0.7085 0.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4335 -93.2458 -107.1423 -0.6225 -1.7166 -10.4888

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