GENERAL INFO

Title: 000189663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116912
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: -599.960550487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.7459 -0.2823 0.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4266 -89.4773 -93.8294 3.3962 0.0934 1.3205

JOB |

Energies

Energy Value Units
SCF Done: -599.960554617 Eh
Zero-point correction 0.314392 Eh
Thermal correction to Energy 0.330355 Eh
Thermal correction to Enthalpy 0.331299 Eh
Thermal correction to Gibbs Free Energy 0.270193 Eh
Sum of electronic and zero-point Energies -599.646163 Eh
Sum of electronic and thermal Energies -599.630200 Eh
Sum of electronic and thermal Enthalpies -599.629256 Eh
Sum of electronic and thermal Free Energies -599.690361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0429 0.6059 -0.5171 0.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6174 -89.0119 -94.1815 3.3328 -1.2748 -0.4184

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