GENERAL INFO

Title: 000028166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.831433687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4279 -0.2230 0.8240 0.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2326 -53.1824 -56.0180 0.2523 -0.1695 0.9269

JOB |

Energies

Energy Value Units
SCF Done: -366.831420616 Eh
Zero-point correction 0.194065 Eh
Thermal correction to Energy 0.201808 Eh
Thermal correction to Enthalpy 0.202752 Eh
Thermal correction to Gibbs Free Energy 0.162133 Eh
Sum of electronic and zero-point Energies -366.637356 Eh
Sum of electronic and thermal Energies -366.629613 Eh
Sum of electronic and thermal Enthalpies -366.628669 Eh
Sum of electronic and thermal Free Energies -366.669288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4139 0.2050 0.8358 0.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2454 -53.1457 -56.1049 0.2586 0.1609 -0.8598

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