GENERAL INFO

Title: 000143556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77862
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: -409.720789390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3942 0.8494 -0.1791 0.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4549 -68.4514 -65.5517 0.0414 -0.0707 -0.6448

JOB |

Energies

Energy Value Units
SCF Done: -409.720770714 Eh
Zero-point correction 0.283283 Eh
Thermal correction to Energy 0.297216 Eh
Thermal correction to Enthalpy 0.298160 Eh
Thermal correction to Gibbs Free Energy 0.243713 Eh
Sum of electronic and zero-point Energies -409.437488 Eh
Sum of electronic and thermal Energies -409.423555 Eh
Sum of electronic and thermal Enthalpies -409.422610 Eh
Sum of electronic and thermal Free Energies -409.477058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4026 -0.0397 -0.8636 0.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4526 -66.0579 -68.0060 -0.0375 0.1006 -1.2825

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