GENERAL INFO

Title: 000032398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19614
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: -673.731081098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2413 -0.1043 -0.8661 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5316 -92.3734 -106.0493 -0.5921 2.2935 -4.0239

JOB |

Energies

Energy Value Units
SCF Done: -673.731047825 Eh
Zero-point correction 0.285653 Eh
Thermal correction to Energy 0.299894 Eh
Thermal correction to Enthalpy 0.300838 Eh
Thermal correction to Gibbs Free Energy 0.244455 Eh
Sum of electronic and zero-point Energies -673.445395 Eh
Sum of electronic and thermal Energies -673.431154 Eh
Sum of electronic and thermal Enthalpies -673.430209 Eh
Sum of electronic and thermal Free Energies -673.486593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 -0.1688 0.8583 1.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9110 -91.3110 -107.1555 1.2328 -1.8687 0.7356

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