GENERAL INFO

Title: 000010874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6318
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: -404.940475055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0721 -2.2424 -0.2075 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6093 -60.6418 -62.8561 7.3408 -2.6285 -1.5076

JOB |

Energies

Energy Value Units
SCF Done: -404.940510026 Eh
Zero-point correction 0.198040 Eh
Thermal correction to Energy 0.208214 Eh
Thermal correction to Enthalpy 0.209158 Eh
Thermal correction to Gibbs Free Energy 0.160966 Eh
Sum of electronic and zero-point Energies -404.742470 Eh
Sum of electronic and thermal Energies -404.732296 Eh
Sum of electronic and thermal Enthalpies -404.731352 Eh
Sum of electronic and thermal Free Energies -404.779544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0800 2.1141 0.7531 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5612 -59.9879 -63.4208 -8.1681 0.6424 -0.8989

Report data Creative Commons License
This HTML file Creative Commons License