GENERAL INFO

Title: 000016226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.704386235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0685 0.0531 -0.8120 0.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4228 -65.1584 -67.7456 -0.4269 2.7437 0.8562

JOB |

Energies

Energy Value Units
SCF Done: -409.704381363 Eh
Zero-point correction 0.285045 Eh
Thermal correction to Energy 0.298964 Eh
Thermal correction to Enthalpy 0.299909 Eh
Thermal correction to Gibbs Free Energy 0.243594 Eh
Sum of electronic and zero-point Energies -409.419337 Eh
Sum of electronic and thermal Energies -409.405417 Eh
Sum of electronic and thermal Enthalpies -409.404473 Eh
Sum of electronic and thermal Free Energies -409.460788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 -0.0876 0.8083 0.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3727 -65.2222 -67.7833 0.5305 -2.7155 0.9368

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