GENERAL INFO

Title: 000139128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71519
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: -408.521089575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3275 -0.1720 -0.7063 0.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2608 -63.3628 -65.9552 0.0919 -0.2916 -0.7813

JOB |

Energies

Energy Value Units
SCF Done: -408.520980879 Eh
Zero-point correction 0.265786 Eh
Thermal correction to Energy 0.277176 Eh
Thermal correction to Enthalpy 0.278120 Eh
Thermal correction to Gibbs Free Energy 0.228692 Eh
Sum of electronic and zero-point Energies -408.255195 Eh
Sum of electronic and thermal Energies -408.243805 Eh
Sum of electronic and thermal Enthalpies -408.242861 Eh
Sum of electronic and thermal Free Energies -408.292289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 0.0002 -0.7252 0.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2406 -63.1413 -66.1797 0.1428 -0.2379 -0.0538

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