GENERAL INFO

Title: 000186720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112290
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: -442.949869879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7253 -1.1566 -0.3615 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1634 -65.5367 -66.2471 3.0038 1.8678 2.6827

JOB |

Energies

Energy Value Units
SCF Done: -442.949840202 Eh
Zero-point correction 0.201730 Eh
Thermal correction to Energy 0.211881 Eh
Thermal correction to Enthalpy 0.212825 Eh
Thermal correction to Gibbs Free Energy 0.165744 Eh
Sum of electronic and zero-point Energies -442.748110 Eh
Sum of electronic and thermal Energies -442.737960 Eh
Sum of electronic and thermal Enthalpies -442.737015 Eh
Sum of electronic and thermal Free Energies -442.784097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7094 1.1969 0.2397 1.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3212 -63.3989 -68.3180 3.5549 0.0795 -1.1294

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