GENERAL INFO

Title: 000068109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40663
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: -443.002223602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 0.2635 0.2452 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4817 -59.0868 -70.3235 0.9248 0.6043 -0.2805

JOB |

Energies

Energy Value Units
SCF Done: -443.002230321 Eh
Zero-point correction 0.206322 Eh
Thermal correction to Energy 0.215921 Eh
Thermal correction to Enthalpy 0.216865 Eh
Thermal correction to Gibbs Free Energy 0.171652 Eh
Sum of electronic and zero-point Energies -442.795908 Eh
Sum of electronic and thermal Energies -442.786310 Eh
Sum of electronic and thermal Enthalpies -442.785365 Eh
Sum of electronic and thermal Free Energies -442.830578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4697 0.2494 0.2267 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9966 -59.1067 -70.3318 0.8667 0.4970 -0.3184

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