GENERAL INFO

Title: 000096289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -443.016094828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 0.3608 0.3134 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4843 -59.0297 -70.4626 0.7890 1.1581 0.3304

JOB |

Energies

Energy Value Units
SCF Done: -443.016094841 Eh
Zero-point correction 0.205998 Eh
Thermal correction to Energy 0.215643 Eh
Thermal correction to Enthalpy 0.216587 Eh
Thermal correction to Gibbs Free Energy 0.171513 Eh
Sum of electronic and zero-point Energies -442.810097 Eh
Sum of electronic and thermal Energies -442.800452 Eh
Sum of electronic and thermal Enthalpies -442.799508 Eh
Sum of electronic and thermal Free Energies -442.844582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4140 -0.3279 -0.3131 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1122 -59.0496 -70.4625 -0.7855 -1.1195 0.3272

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