GENERAL INFO

Title: 000079742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51101
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: -369.257514424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 0.9451 -0.1321 0.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3308 -56.1801 -57.9147 0.5954 0.3679 1.3847

JOB |

Energies

Energy Value Units
SCF Done: -369.257418442 Eh
Zero-point correction 0.240149 Eh
Thermal correction to Energy 0.249498 Eh
Thermal correction to Enthalpy 0.250442 Eh
Thermal correction to Gibbs Free Energy 0.206851 Eh
Sum of electronic and zero-point Energies -369.017270 Eh
Sum of electronic and thermal Energies -369.007920 Eh
Sum of electronic and thermal Enthalpies -369.006976 Eh
Sum of electronic and thermal Free Energies -369.050568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 -0.9826 0.1240 0.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4988 -56.0504 -57.8960 -0.3660 -0.1290 1.4583

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