GENERAL INFO

Title: 000139649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.058791457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2036 0.2083 0.0802 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8823 -53.9664 -58.6956 0.0476 -0.4463 -1.3560

JOB |

Energies

Energy Value Units
SCF Done: -368.058776166 Eh
Zero-point correction 0.214562 Eh
Thermal correction to Energy 0.224831 Eh
Thermal correction to Enthalpy 0.225775 Eh
Thermal correction to Gibbs Free Energy 0.178219 Eh
Sum of electronic and zero-point Energies -367.844214 Eh
Sum of electronic and thermal Energies -367.833945 Eh
Sum of electronic and thermal Enthalpies -367.833001 Eh
Sum of electronic and thermal Free Energies -367.880557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2020 -0.1404 0.1845 2.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8220 -53.6155 -59.0347 0.1928 0.4523 -0.2346

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