GENERAL INFO

Title: 000103410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83724
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: -409.721051451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3629 -0.4028 0.3838 1.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0618 -64.8605 -66.8993 -0.9085 -3.1432 0.6595

JOB |

Energies

Energy Value Units
SCF Done: -409.721063271 Eh
Zero-point correction 0.284996 Eh
Thermal correction to Energy 0.298827 Eh
Thermal correction to Enthalpy 0.299771 Eh
Thermal correction to Gibbs Free Energy 0.245112 Eh
Sum of electronic and zero-point Energies -409.436068 Eh
Sum of electronic and thermal Energies -409.422236 Eh
Sum of electronic and thermal Enthalpies -409.421292 Eh
Sum of electronic and thermal Free Energies -409.475951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3524 -0.5240 -0.2519 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2901 -65.2246 -66.3393 0.0360 -3.1275 -1.1273

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