GENERAL INFO

Title: 000092000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60300
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: -442.986884028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0848 -1.3725 -0.2589 1.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1032 -62.6967 -70.1695 1.0703 1.4018 0.9938

JOB |

Energies

Energy Value Units
SCF Done: -442.986851631 Eh
Zero-point correction 0.201872 Eh
Thermal correction to Energy 0.213277 Eh
Thermal correction to Enthalpy 0.214222 Eh
Thermal correction to Gibbs Free Energy 0.163466 Eh
Sum of electronic and zero-point Energies -442.784979 Eh
Sum of electronic and thermal Energies -442.773574 Eh
Sum of electronic and thermal Enthalpies -442.772630 Eh
Sum of electronic and thermal Free Energies -442.823386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0807 1.3962 0.1001 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1468 -62.5223 -70.2817 -1.1871 -1.4127 0.1364

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