GENERAL INFO

Title: 000040879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -676.111771300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1289 0.3966 -0.4545 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0842 -96.8134 -104.0186 1.3561 0.9940 0.9973

JOB |

Energies

Energy Value Units
SCF Done: -676.111789893 Eh
Zero-point correction 0.332864 Eh
Thermal correction to Energy 0.346700 Eh
Thermal correction to Enthalpy 0.347644 Eh
Thermal correction to Gibbs Free Energy 0.293138 Eh
Sum of electronic and zero-point Energies -675.778926 Eh
Sum of electronic and thermal Energies -675.765090 Eh
Sum of electronic and thermal Enthalpies -675.764146 Eh
Sum of electronic and thermal Free Energies -675.818652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1283 -0.4546 0.3981 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6377 -97.0108 -103.8830 -1.3934 -0.9745 1.4221

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