GENERAL INFO

Title: 000140575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -369.251836425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 -0.0796 -0.4999 0.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3077 -56.9711 -58.3655 0.3230 0.7383 -0.3995

JOB |

Energies

Energy Value Units
SCF Done: -369.251824541 Eh
Zero-point correction 0.239017 Eh
Thermal correction to Energy 0.248609 Eh
Thermal correction to Enthalpy 0.249553 Eh
Thermal correction to Gibbs Free Energy 0.205197 Eh
Sum of electronic and zero-point Energies -369.012808 Eh
Sum of electronic and thermal Energies -369.003216 Eh
Sum of electronic and thermal Enthalpies -369.002271 Eh
Sum of electronic and thermal Free Energies -369.046627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5323 -0.0719 -0.5042 0.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3304 -56.9619 -58.3878 0.3169 0.7527 -0.3922

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