GENERAL INFO

Title: 000097812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.337365909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1701 -0.1553 0.8923 0.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0276 -62.0140 -64.5577 0.7484 -2.4844 -0.2832

JOB |

Energies

Energy Value Units
SCF Done: -407.337365851 Eh
Zero-point correction 0.247221 Eh
Thermal correction to Energy 0.256273 Eh
Thermal correction to Enthalpy 0.257217 Eh
Thermal correction to Gibbs Free Energy 0.213918 Eh
Sum of electronic and zero-point Energies -407.090145 Eh
Sum of electronic and thermal Energies -407.081093 Eh
Sum of electronic and thermal Enthalpies -407.080148 Eh
Sum of electronic and thermal Free Energies -407.123448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 -0.1670 0.8885 0.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9866 -61.9954 -64.6451 0.7885 -2.4334 -0.2621

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