GENERAL INFO

Title: 000285049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.279669272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3751 -0.0892 -1.4343 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1540 -61.7563 -64.0451 0.4146 4.0846 -0.1273

JOB |

Energies

Energy Value Units
SCF Done: -407.279665092 Eh
Zero-point correction 0.243840 Eh
Thermal correction to Energy 0.254040 Eh
Thermal correction to Enthalpy 0.254984 Eh
Thermal correction to Gibbs Free Energy 0.209297 Eh
Sum of electronic and zero-point Energies -407.035825 Eh
Sum of electronic and thermal Energies -407.025625 Eh
Sum of electronic and thermal Enthalpies -407.024681 Eh
Sum of electronic and thermal Free Energies -407.070368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3397 -0.0932 1.4429 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9638 -61.7605 -64.3311 -0.4216 4.0663 0.1635

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