GENERAL INFO

Title: 000095962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64681
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: -442.987776580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1136 1.1059 0.5824 1.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7191 -63.0243 -68.6652 1.9786 0.6148 3.9226

JOB |

Energies

Energy Value Units
SCF Done: -442.987817482 Eh
Zero-point correction 0.202313 Eh
Thermal correction to Energy 0.213266 Eh
Thermal correction to Enthalpy 0.214211 Eh
Thermal correction to Gibbs Free Energy 0.165116 Eh
Sum of electronic and zero-point Energies -442.785504 Eh
Sum of electronic and thermal Energies -442.774551 Eh
Sum of electronic and thermal Enthalpies -442.773607 Eh
Sum of electronic and thermal Free Energies -442.822702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1162 -1.2495 -0.0035 1.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6709 -61.0418 -70.6871 1.8151 -0.0008 0.0222

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