GENERAL INFO

Title: 000200034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -601.191181105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3322 0.4118 -0.5139 0.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1403 -94.9541 -92.2088 -2.8058 1.7178 5.4870

JOB |

Energies

Energy Value Units
SCF Done: -601.191140395 Eh
Zero-point correction 0.336830 Eh
Thermal correction to Energy 0.353865 Eh
Thermal correction to Enthalpy 0.354809 Eh
Thermal correction to Gibbs Free Energy 0.290485 Eh
Sum of electronic and zero-point Energies -600.854310 Eh
Sum of electronic and thermal Energies -600.837276 Eh
Sum of electronic and thermal Enthalpies -600.836332 Eh
Sum of electronic and thermal Free Energies -600.900656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3510 -0.2845 -0.5830 0.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0860 -92.6212 -94.6962 -2.1680 -1.9761 -5.6383

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