GENERAL INFO

Title: 000070502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.312127760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -0.4343 -0.5825 0.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2303 -60.4620 -66.9699 -0.6514 -0.7709 -0.6245

JOB |

Energies

Energy Value Units
SCF Done: -407.312154961 Eh
Zero-point correction 0.240474 Eh
Thermal correction to Energy 0.251825 Eh
Thermal correction to Enthalpy 0.252769 Eh
Thermal correction to Gibbs Free Energy 0.205437 Eh
Sum of electronic and zero-point Energies -407.071681 Eh
Sum of electronic and thermal Energies -407.060330 Eh
Sum of electronic and thermal Enthalpies -407.059386 Eh
Sum of electronic and thermal Free Energies -407.106718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1780 -0.4475 0.5754 0.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2055 -60.5737 -66.9648 0.7018 -0.7793 0.7812

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