GENERAL INFO

Title: 000061924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44644
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: -409.696943135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 0.1334 -0.5177 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6976 -65.2733 -68.1538 0.0005 -0.0180 1.1674

JOB |

Energies

Energy Value Units
SCF Done: -409.696920177 Eh
Zero-point correction 0.284366 Eh
Thermal correction to Energy 0.297938 Eh
Thermal correction to Enthalpy 0.298882 Eh
Thermal correction to Gibbs Free Energy 0.246175 Eh
Sum of electronic and zero-point Energies -409.412554 Eh
Sum of electronic and thermal Energies -409.398982 Eh
Sum of electronic and thermal Enthalpies -409.398038 Eh
Sum of electronic and thermal Free Energies -409.450745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 0.2301 0.5399 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7411 -65.8988 -67.5359 -0.3529 -0.3561 -1.6470

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