GENERAL INFO

Title: 000139180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71469
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: -404.765109133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4394 0.6335 1.2097 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0374 -58.9324 -62.4289 -0.3873 -0.2501 1.5664

JOB |

Energies

Energy Value Units
SCF Done: -404.765099547 Eh
Zero-point correction 0.190985 Eh
Thermal correction to Energy 0.203415 Eh
Thermal correction to Enthalpy 0.204359 Eh
Thermal correction to Gibbs Free Energy 0.151626 Eh
Sum of electronic and zero-point Energies -404.574114 Eh
Sum of electronic and thermal Energies -404.561685 Eh
Sum of electronic and thermal Enthalpies -404.560741 Eh
Sum of electronic and thermal Free Energies -404.613474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5389 -0.5775 1.1975 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4222 -58.7091 -62.5560 -0.9969 0.1027 -1.3842

Report data Creative Commons License
This HTML file Creative Commons License