GENERAL INFO

Title: 000145354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79401
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: -407.286830453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -0.1785 0.8718 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2900 -60.2774 -62.6105 -0.2818 1.4888 0.5641

JOB |

Energies

Energy Value Units
SCF Done: -407.286804207 Eh
Zero-point correction 0.242772 Eh
Thermal correction to Energy 0.253485 Eh
Thermal correction to Enthalpy 0.254430 Eh
Thermal correction to Gibbs Free Energy 0.206946 Eh
Sum of electronic and zero-point Energies -407.044032 Eh
Sum of electronic and thermal Energies -407.033319 Eh
Sum of electronic and thermal Enthalpies -407.032375 Eh
Sum of electronic and thermal Free Energies -407.079858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1355 0.1587 -0.8390 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5633 -60.2851 -62.5443 0.1727 -1.5192 0.5584

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