GENERAL INFO

Title: 000020152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -408.870562627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1964 -0.1132 0.0179 1.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2428 -50.4571 -54.6344 -0.2337 -2.1097 -0.6626

JOB |

Energies

Energy Value Units
SCF Done: -408.870571728 Eh
Zero-point correction 0.277199 Eh
Thermal correction to Energy 0.290189 Eh
Thermal correction to Enthalpy 0.291133 Eh
Thermal correction to Gibbs Free Energy 0.238947 Eh
Sum of electronic and zero-point Energies -408.593373 Eh
Sum of electronic and thermal Energies -408.580383 Eh
Sum of electronic and thermal Enthalpies -408.579439 Eh
Sum of electronic and thermal Free Energies -408.631625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 0.2371 0.1199 0.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2795 -50.3462 -54.8461 -0.6355 1.7703 0.4987

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