GENERAL INFO

Title: 000022249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13799
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: -442.957304054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8033 0.3490 1.6308 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1412 -61.1464 -73.3347 0.8981 4.0916 -2.6391

JOB |

Energies

Energy Value Units
SCF Done: -442.957295380 Eh
Zero-point correction 0.204136 Eh
Thermal correction to Energy 0.214253 Eh
Thermal correction to Enthalpy 0.215197 Eh
Thermal correction to Gibbs Free Energy 0.168093 Eh
Sum of electronic and zero-point Energies -442.753159 Eh
Sum of electronic and thermal Energies -442.743043 Eh
Sum of electronic and thermal Enthalpies -442.742098 Eh
Sum of electronic and thermal Free Energies -442.789203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8436 -0.0093 1.6479 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1008 -60.6007 -74.0862 -0.0186 3.6330 0.0486

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