GENERAL INFO

Title: 000092439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -485.837983538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 0.1457 0.8075 0.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8148 -74.6513 -77.3240 -0.0262 1.2846 1.1670

JOB |

Energies

Energy Value Units
SCF Done: -485.837982179 Eh
Zero-point correction 0.303328 Eh
Thermal correction to Energy 0.315040 Eh
Thermal correction to Enthalpy 0.315984 Eh
Thermal correction to Gibbs Free Energy 0.265723 Eh
Sum of electronic and zero-point Energies -485.534654 Eh
Sum of electronic and thermal Energies -485.522942 Eh
Sum of electronic and thermal Enthalpies -485.521998 Eh
Sum of electronic and thermal Free Energies -485.572260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 -0.1534 0.8068 0.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8068 -74.6280 -77.3723 -0.0120 -1.2824 -1.1417

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