GENERAL INFO

Title: 000086854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57307
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: -443.012119802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9952 1.0948 -0.2220 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8378 -58.1899 -70.3115 -0.9311 -0.5658 -2.6529

JOB |

Energies

Energy Value Units
SCF Done: -443.012106341 Eh
Zero-point correction 0.206289 Eh
Thermal correction to Energy 0.215931 Eh
Thermal correction to Enthalpy 0.216875 Eh
Thermal correction to Gibbs Free Energy 0.171802 Eh
Sum of electronic and zero-point Energies -442.805817 Eh
Sum of electronic and thermal Energies -442.796175 Eh
Sum of electronic and thermal Enthalpies -442.795231 Eh
Sum of electronic and thermal Free Energies -442.840304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9826 1.1238 0.1881 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3130 -58.1006 -70.3371 0.8129 -0.7801 2.5293

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