GENERAL INFO

Title: 000137487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -599.982076053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2054 -0.1594 0.3236 0.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5559 -88.3648 -91.9862 -0.1221 0.2467 2.9288

JOB |

Energies

Energy Value Units
SCF Done: -599.982061650 Eh
Zero-point correction 0.317858 Eh
Thermal correction to Energy 0.332424 Eh
Thermal correction to Enthalpy 0.333368 Eh
Thermal correction to Gibbs Free Energy 0.276293 Eh
Sum of electronic and zero-point Energies -599.664204 Eh
Sum of electronic and thermal Energies -599.649638 Eh
Sum of electronic and thermal Enthalpies -599.648694 Eh
Sum of electronic and thermal Free Energies -599.705768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 0.1506 0.3301 0.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5224 -87.6502 -92.7198 0.0952 0.3062 -2.3454

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