GENERAL INFO

Title: 000139574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74321
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: -407.309675654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 0.7777 -0.1014 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5837 -61.8932 -64.8091 1.3757 -0.0994 -1.3433

JOB |

Energies

Energy Value Units
SCF Done: -407.309651952 Eh
Zero-point correction 0.242418 Eh
Thermal correction to Energy 0.254152 Eh
Thermal correction to Enthalpy 0.255096 Eh
Thermal correction to Gibbs Free Energy 0.204452 Eh
Sum of electronic and zero-point Energies -407.067234 Eh
Sum of electronic and thermal Energies -407.055500 Eh
Sum of electronic and thermal Enthalpies -407.054556 Eh
Sum of electronic and thermal Free Energies -407.105200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 0.7624 -0.1198 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5032 -61.9976 -64.7435 1.4258 -0.1062 -1.4094

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