GENERAL INFO

Title: 000070752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -404.952858136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7540 2.4122 0.4182 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0951 -61.1167 -63.2256 1.7088 -1.0475 -0.6156

JOB |

Energies

Energy Value Units
SCF Done: -404.952855608 Eh
Zero-point correction 0.196596 Eh
Thermal correction to Energy 0.207374 Eh
Thermal correction to Enthalpy 0.208318 Eh
Thermal correction to Gibbs Free Energy 0.160213 Eh
Sum of electronic and zero-point Energies -404.756260 Eh
Sum of electronic and thermal Energies -404.745482 Eh
Sum of electronic and thermal Enthalpies -404.744538 Eh
Sum of electronic and thermal Free Energies -404.792643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 2.4070 0.4345 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0122 -61.3242 -63.2511 1.6297 -1.0422 -0.6695

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