GENERAL INFO

Title: 000169683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.517444969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -0.0064 0.7558 0.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8812 -63.2162 -66.0880 0.2893 -0.5843 -0.7452

JOB |

Energies

Energy Value Units
SCF Done: -408.517436990 Eh
Zero-point correction 0.266174 Eh
Thermal correction to Energy 0.277552 Eh
Thermal correction to Enthalpy 0.278497 Eh
Thermal correction to Gibbs Free Energy 0.229504 Eh
Sum of electronic and zero-point Energies -408.251263 Eh
Sum of electronic and thermal Energies -408.239885 Eh
Sum of electronic and thermal Enthalpies -408.238940 Eh
Sum of electronic and thermal Free Energies -408.287933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 -0.0087 0.7560 0.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8854 -63.2351 -66.0914 0.2706 0.5931 0.8100

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